ChemSpider 2D Image | Torcetrapib | C26H25F9N2O4

Torcetrapib

  • Molecular FormulaC26H25F9N2O4
  • Average mass600.473 Da
  • Monoisotopic mass600.167053 Da
  • ChemSpider ID140123
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(2R,4S)-4-{[3,5-Bis(trifluorométhyl)benzyl](méthoxycarbonyl)amino}-2-éthyl-6-(trifluorométhyl)-3,4-dihydro-1(2H)-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1(2H)-Quinolinecarboxylic acid, 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl](methoxycarbonyl)amino]-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-, ethyl ester, (2R,4S)- [ACD/Index Name]
262352-17-0 [RN]
4N4457MV2U
8268
Ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1(2H)-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate
Ethyl-(2R,4S)-4-{[3,5-bis(trifluormethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluormethyl)-3,4-dihydro-1(2H)-chinolincarboxylat [German] [ACD/IUPAC Name]
Torcetrapib [Wiki]
(2R,4S)-4-[[[3,5-bis(Trifluoromethyl)phenyl]methyl](methoxycarbonyl)amino]-2-ethyl-6- (trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CP-529,414 [DBID]
CP 529414 [DBID]
CP-529414 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2047
      GHS07 Biosynth W-202112
      H302 Biosynth W-202112
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2047
      no pictogram Axon Medchem 2047
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2047
      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 4184
      Warning Biosynth W-202112
      Warning Axon Medchem 2047
    • Target Organs:

      CETP inhibitor TargetMol T2499
    • Bio Activity:

      Cell Biology Tocris Bioscience 4184
      Cell Metabolism Tocris Bioscience 4184
      CETP MedChem Express HY-12089
      CETP TargetMol T2499
      Enzymes Tocris Bioscience 4184
      Inhibitor of cholesteryl ester transfer protein (CETP) Tocris Bioscience 4184
      Inhibitor of cholesteryl ester transfer protein (CETP). Also impairs endothelial function in vivo; induces hypertension and inhibits acetylcholine-induced vasodilation in rabbit central ear artery. Tocris Bioscience 4184
      Lipid Metabolism Tocris Bioscience 4184
      Metabolism TargetMol T2499
      Other Transferases Tocris Bioscience 4184
      Others MedChem Express HY-12089
      Torcetrapib(CP-529414) is a CETP inhibitor with IC50 of 37 nM, elevates HDL-C and reduces nonHDL-C in plasma. MedChem Express
      Torcetrapib(CP-529414) is a CETP inhibitor with IC50 of 37 nM, elevates HDL-C and reduces nonHDL-C in plasma.; IC50 value: 37 nM [1]; Target: CETP inhibitor; in vitro: Torcetrapib dose-dependently increases aldosterone release from H295R cells after either 24 or 48 h of treatment with an EC50 of approximately 80 nM, this effect is mediated by calcium channel as calcium channel blockers completely blocks torcetrapib-induced corticoid release and calcium increase. MedChem Express HY-12089
      Transferases Tocris Bioscience 4184

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 504.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 259.1±30.1 °C
Index of Refraction: 1.512
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 129585.09
ACD/KOC (pH 5.5): 158907.61
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 129585.09
ACD/KOC (pH 7.4): 158907.61
Polar Surface Area: 59 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 41.6±5.0 dyne/cm
Molar Volume: 422.4±5.0 cm3

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