ChemSpider 2D Image | 5-[(R)-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}(4-fluorophenyl)4-morpholinylmethyl]-1,2-dihydro-3H-1,2,4-triazol-3-one | C23H21F7N4O3

5-[(R)-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}(4-fluorophenyl)4-morpholinylmethyl]-1,2-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC23H21F7N4O3
  • Average mass534.427 Da
  • Monoisotopic mass534.150208 Da
  • ChemSpider ID28189719

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3H-1,2,4-Triazol-3-one, 5-[(R)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy](4-fluorophenyl)-4-morpholinylmethyl]-2,4-dihydro- [ACD/Index Name]
5-[(R)-{(1R)-1-[3,5-Bis(trifluormethyl)phenyl]ethoxy}(4-fluorphenyl)4-morpholinylmethyl]-1,2-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
5-[(R)-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}(4-fluorophenyl)4-morpholinylmethyl]-1,2-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
5-[(R)-{(1R)-1-[3,5-Bis(trifluorométhyl)phényl]éthoxy}(4-fluorophényl)4-morpholinylméthyl]-1,2-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
170729-80-3 [RN]
3-((R)-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)(4-fluorophenyl)(morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one
aprepitant [INN] [JAN] [USAN] [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.557
Molar Refractivity: 115.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4357.54
ACD/KOC (pH 5.5): 13995.78
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3387.97
ACD/KOC (pH 7.4): 10881.66
Polar Surface Area: 75 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 359.0±7.0 cm3

Click to predict properties on the Chemicalize site


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