ChemSpider 2D Image | 4-Methyl-2-(2-{(1S,2S)-2-[({1-[4-(trifluoromethyl)phenyl]-4-piperidinyl}carbonyl)amino]cyclopentyl}ethyl)benzoic acid | C28H33F3N2O3

4-Methyl-2-(2-{(1S,2S)-2-[({1-[4-(trifluoromethyl)phenyl]-4-piperidinyl}carbonyl)amino]cyclopentyl}ethyl)benzoic acid

  • Molecular FormulaC28H33F3N2O3
  • Average mass502.568 Da
  • Monoisotopic mass502.244324 Da
  • ChemSpider ID76791004

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-Methyl-2-(2-{(1S,2S)-2-[({1-[4-(trifluormethyl)phenyl]-4-piperidinyl}carbonyl)amino]cyclopentyl}ethyl)benzoesäure [German] [ACD/IUPAC Name]
4-Methyl-2-(2-{(1S,2S)-2-[({1-[4-(trifluoromethyl)phenyl]-4-piperidinyl}carbonyl)amino]cyclopentyl}ethyl)benzoic acid [ACD/IUPAC Name]
Acide 4-méthyl-2-(2-{(1S,2S)-2-[({1-[4-(trifluorométhyl)phényl]-4-pipéridinyl}carbonyl)amino]cyclopentyl}éthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-2-[2-[(1S,2S)-2-[[[1-[4-(trifluoromethyl)phenyl]-4-piperidinyl]carbonyl]amino]cyclopentyl]ethyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 678.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.7±3.0 kJ/mol
Flash Point: 364.3±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 131.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 1644.12
ACD/KOC (pH 5.5): 3207.02
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 39.79
ACD/KOC (pH 7.4): 77.62
Polar Surface Area: 70 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 393.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement