ChemSpider 2D Image | N-{2-[(3S)-3-({trans-4-Hydroxy-4-[5-(5-pyrimidinyl)-2-pyridinyl]cyclohexyl}amino)-1-pyrrolidinyl]-2-oxoethyl}-3-(trifluoromethyl)benzamide | C29H31F3N6O3

N-{2-[(3S)-3-({trans-4-Hydroxy-4-[5-(5-pyrimidinyl)-2-pyridinyl]cyclohexyl}amino)-1-pyrrolidinyl]-2-oxoethyl}-3-(trifluoromethyl)benzamide

  • Molecular FormulaC29H31F3N6O3
  • Average mass568.590 Da
  • Monoisotopic mass568.240967 Da
  • ChemSpider ID28506241

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benzamide, N-[2-[(3S)-3-[[trans-4-hydroxy-4-[5-(5-pyrimidinyl)-2-pyridinyl]cyclohexyl]amino]-1-pyrrolidinyl]-2-oxoethyl]-3-(trifluoromethyl)- [ACD/Index Name]
N-{2-[(3S)-3-({trans-4-Hydroxy-4-[5-(5-pyrimidinyl)-2-pyridinyl]cyclohexyl}amino)-1-pyrrolidinyl]-2-oxoethyl}-3-(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
N-{2-[(3S)-3-({trans-4-Hydroxy-4-[5-(5-pyrimidinyl)-2-pyridinyl]cyclohexyl}amino)-1-pyrrolidinyl]-2-oxoethyl}-3-(trifluoromethyl)benzamide [ACD/IUPAC Name]
N-{2-[(3S)-3-({trans-4-Hydroxy-4-[5-(5-pyrimidinyl)-2-pyridinyl]cyclohexyl}amino)-1-pyrrolidinyl]-2-oxoéthyl}-3-(trifluorométhyl)benzamide [French] [ACD/IUPAC 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: 778.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.9±3.0 kJ/mol
Flash Point: 424.7±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 143.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.17
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.36
Polar Surface Area: 120 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 405.8±5.0 cm3

Click to predict properties on the Chemicalize site


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