ChemSpider 2D Image | 1-[(3S)-3-({4-Hydroxy-4-[5-(2-pyrimidinyl)-2-pyridinyl]cyclohexyl}amino)-1-pyrrolidinyl]-2-{[3-(trifluoromethyl)benzyl]oxy}ethanone | C29H32F3N5O3

1-[(3S)-3-({4-Hydroxy-4-[5-(2-pyrimidinyl)-2-pyridinyl]cyclohexyl}amino)-1-pyrrolidinyl]-2-{[3-(trifluoromethyl)benzyl]oxy}ethanone

  • Molecular FormulaC29H32F3N5O3
  • Average mass555.591 Da
  • Monoisotopic mass555.245728 Da
  • ChemSpider ID9927952

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

1-[(3S)-3-({4-Hydroxy-4-[5-(2-pyrimidinyl)-2-pyridinyl]cyclohexyl}amino)-1-pyrrolidinyl]-2-{[3-(trifluormethyl)benzyl]oxy}ethanon [German] [ACD/IUPAC Name]
1-[(3S)-3-({4-Hydroxy-4-[5-(2-pyrimidinyl)-2-pyridinyl]cyclohexyl}amino)-1-pyrrolidinyl]-2-{[3-(trifluoromethyl)benzyl]oxy}ethanone [ACD/IUPAC Name]
1-[(3S)-3-({4-Hydroxy-4-[5-(2-pyrimidinyl)-2-pyridinyl]cyclohexyl}amino)-1-pyrrolidinyl]-2-{[3-(trifluorométhyl)benzyl]oxy}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(3S)-3-[[4-hydroxy-4-[5-(2-pyrimidinyl)-2-pyridinyl]cyclohexyl]amino]-1-pyrrolidinyl]-2-[[3-(trifluoromethyl)phenyl]methoxy]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 646.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 345.0±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 141.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.16
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 11.00
ACD/KOC (pH 7.4): 99.66
Polar Surface Area: 100 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 407.6±5.0 cm3

Click to predict properties on the Chemicalize site


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