ChemSpider 2D Image | [(2S,3S,4S)-4-Ethyl-2-(hydroxymethyl)-3-{[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]methyl}-1-pyrrolidinyl][4-(trifluoromethyl)phenyl]methanone | C22H31F3N2O3

[(2S,3S,4S)-4-Ethyl-2-(hydroxymethyl)-3-{[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]methyl}-1-pyrrolidinyl][4-(trifluoromethyl)phenyl]methanone

  • Molecular FormulaC22H31F3N2O3
  • Average mass428.488 Da
  • Monoisotopic mass428.228668 Da
  • ChemSpider ID77481240

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(2S,3S,4S)-4-Ethyl-2-(hydroxymethyl)-3-{[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]methyl}-1-pyrrolidinyl][4-(trifluormethyl)phenyl]methanon [German] [ACD/IUPAC Name]
[(2S,3S,4S)-4-Ethyl-2-(hydroxymethyl)-3-{[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]methyl}-1-pyrrolidinyl][4-(trifluoromethyl)phenyl]methanone [ACD/IUPAC Name]
[(2S,3S,4S)-4-Éthyl-2-(hydroxyméthyl)-3-{[(2R)-2-(méthoxyméthyl)-1-pyrrolidinyl]méthyl}-1-pyrrolidinyl][4-(trifluorométhyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [(2S,3S,4S)-4-ethyl-2-(hydroxymethyl)-3-[[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]methyl]-1-pyrrolidinyl][4-(trifluoromethyl)phenyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 264.0±30.1 °C
Index of Refraction: 1.505
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.06
Polar Surface Area: 53 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 363.8±3.0 cm3

Click to predict properties on the Chemicalize site


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