ChemSpider 2D Image | HC067047 | C26H28F3N3O2

HC067047

  • Molecular FormulaC26H28F3N3O2
  • Average mass471.515 Da
  • Monoisotopic mass471.213348 Da
  • ChemSpider ID2024081

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrrole-3-carboxamide, 2-methyl-1-[3-(4-morpholinyl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-methyl-1-(3-morpholinopropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
2-Methyl-1-[3-(4-morpholinyl)propyl]-5-phenyl-N-[3-(trifluormethyl)phenyl]-1H-pyrrol-3-carboxamid [German] [ACD/IUPAC Name]
2-Methyl-1-[3-(4-morpholinyl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide [ACD/IUPAC Name]
2-Méthyl-1-[3-(4-morpholinyl)propyl]-5-phényl-N-[3-(trifluorométhyl)phényl]-1H-pyrrole-3-carboxamide [French] [ACD/IUPAC Name]
2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
2-METHYL-1-[3-(MORPHOLIN-4-YL)PROPYL]-5-PHENYL-N-[3-(TRIFLUOROMETHYL)PHENYL]PYRROLE-3-CARBOXAMIDE
883031-03-6 [RN]
HC067047
HC-067047
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1191
      Ion Channels Tocris Bioscience 4100
      Ion channels/Voltage-gated ion channel/TRP/TRPV Hello Bio HB1191
      Potent and selective TRPV4 antagonist Tocris Bioscience 4100
      Potent and selective TRPV4 antagonist. Reversibly inhibits currents through mouse, human and rat TRPV4 orthologs (IC50 values are 17, 48 and 133 nM respectively). Also inhibits the endogenous TRPV4-me diated response to 4?-PDH (IC50 = 22 nM). Selective for TRPV4 over TRPV1, TRPV2, TRPV3 and TRPM8 channels. Tocris Bioscience 4100
      Potent and selective TRPV4 antagonist. Reversibly inhibits currents through mouse, human and rat TRPV4 orthologs (IC50 values are 17, 48 and 133 nM respectively). Also inhibits the endogenous TRPV4-mediated response to 4?-PDH (IC50 = 22 nM). Selective for TRPV4 over TRPV1, TRPV2, TRPV3 and TRPM8 channels. Tocris Bioscience 4100
      Potent and selective TRPV4 antagonist. Reversibly inhibits currents through mouse, human and rat TRPV4 orthologs (IC50 values are 17, 48 and 133 nM respectively). Also inhibits the endogenous TRPV4-mediated response to 4alpha-PDH (IC50 = 22 nM). Selective for TRPV4 over TRPV1, TRPV2, TRPV3 and TRPM8 channels. Tocris Bioscience 4100
      Potent and selective TRPV4 channel antagonist (IC<sub>50</sub> values are 17, 48 and 133 nM for mouse, human and rat TRPV4 channels respectively). Increases ATP release from porcine lenses (IC<sub>50</sub> = 2.5 &micro;M). Also reduces 4&alpha;-phorbol 12,13-didecanoate (4&alpha;-PDD)-induced Ca<sup>2+</sup> responses (IC<sub>50</sub> = 22 nM). Exhibits reduced activity for TRPM8 and hERG channels. Hello Bio HB1191
      Potent, selective TRPV4 channel antagonist Hello Bio HB1191
      Transient Receptor Potential Channels Tocris Bioscience 4100
      TRPV Tocris Bioscience 4100

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 536.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.2±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 125.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 117.84
ACD/KOC (pH 5.5): 434.44
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2105.07
ACD/KOC (pH 7.4): 7760.85
Polar Surface Area: 47 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 379.9±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-013  (Modified Grain method)
    Subcooled liquid VP: 7.16E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03877
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061479 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.137E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -14.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1571
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2737  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7371  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2445
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5739
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.55E-009 Pa (7.16E-011 mm Hg)
  Log Koa (Koawin est  ): 19.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  314 
       Octanol/air (Koa) model:  5.02E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.2071 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.898E+005
      Log Koc:  5.690 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.311 (BCF = 2045)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.553E+012  hours   (2.731E+011 days)
    Half-Life from Model Lake : 7.149E+013  hours   (2.979E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.78e-006       1.34         1000       
   Water     2.53            4.32e+003    1000       
   Soil      78.1            8.64e+003    1000       
   Sediment  19.3            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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