ChemSpider 2D Image | [(3S,4R)-4-(2,4-Difluorophenyl)-1-(2-methyl-2-propanyl)-3-pyrrolidinyl][(3R,4R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethyl-1-piperidinyl]methanone | C28H35F3N2O2

[(3S,4R)-4-(2,4-Difluorophenyl)-1-(2-methyl-2-propanyl)-3-pyrrolidinyl][(3R,4R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethyl-1-piperidinyl]methanone

  • Molecular FormulaC28H35F3N2O2
  • Average mass488.585 Da
  • Monoisotopic mass488.265076 Da
  • ChemSpider ID24679952
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

[(3S,4R)-4-(2,4-Difluorophenyl)-1-(2-methyl-2-propanyl)-3-pyrrolidinyl][(3R,4R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethyl-1-piperidinyl]methanone [ACD/IUPAC Name]
[(3S,4R)-4-(2,4-Difluorophényl)-1-(2-méthyl-2-propanyl)-3-pyrrolidinyl][(3R,4R,5S)-4-(4-fluorophényl)-4-hydroxy-3,5-diméthyl-1-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
[(3S,4R)-4-(2,4-Difluorphenyl)-1-(2-methyl-2-propanyl)-3-pyrrolidinyl][(3R,4R,5S)-4-(4-fluorphenyl)-4-hydroxy-3,5-dimethyl-1-piperidinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [(3S,4R)-4-(2,4-difluorophenyl)-1-(1,1-dimethylethyl)-3-pyrrolidinyl][(3α,4α,5α)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethyl-1-piperidinyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 569.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.1±30.1 °C
Index of Refraction: 1.547
Molar Refractivity: 129.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 9.65
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 71.34
ACD/KOC (pH 7.4): 296.18
Polar Surface Area: 44 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 407.2±3.0 cm3

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