ChemSpider 2D Image | trans-4-{[(5R)-5-{[3,5-Bis(trifluoromethyl)benzyl](2-methyl-2H-tetrazol-5-yl)amino}-7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexanecarboxylic acid | C31H36F6N6O2

trans-4-{[(5R)-5-{[3,5-Bis(trifluoromethyl)benzyl](2-methyl-2H-tetrazol-5-yl)amino}-7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexanecarboxylic acid

  • Molecular FormulaC31H36F6N6O2
  • Average mass638.647 Da
  • Monoisotopic mass638.280396 Da
  • ChemSpider ID44209165

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Acide trans-4-{[(5R)-5-{[3,5-bis(trifluorométhyl)benzyl](2-méthyl-2H-tétrazol-5-yl)amino}-7,9-diméthyl-2,3,4,5-tétrahydro-1H-1-benzazépin-1-yl]méthyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[(5R)-5-[[[3,5-bis(trifluoromethyl)phenyl]methyl](2-methyl-2H-tetrazol-5-yl)amino]-2,3,4,5-tetrahydro-7,9-dimethyl-1H-1-benzazepin-1-yl]methyl]-, trans- [ACD/Index Name]
trans-4-{[(5R)-5-{[3,5-Bis(trifluormethyl)benzyl](2-methyl-2H-tetrazol-5-yl)amino}-7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
trans-4-{[(5R)-5-{[3,5-Bis(trifluoromethyl)benzyl](2-methyl-2H-tetrazol-5-yl)amino}-7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
(1R,4r)-4-(((R)-5-((3,5-bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methyl)cyclohexanecarboxylic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 680.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 365.1±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 155.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 3798.36
ACD/KOC (pH 5.5): 6204.03
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 135.96
ACD/KOC (pH 7.4): 222.08
Polar Surface Area: 87 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 454.5±7.0 cm3

Click to predict properties on the Chemicalize site


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