ChemSpider 2D Image | (3aS,4R,5S,6aR)-5-Methyl-4-[(tetrahydro-2H-pyran-4-ylamino)methyl]-1-[4-(trifluoromethyl)benzyl]hexahydrocyclopenta[b]pyrrol-2(1H)-one | C22H29F3N2O2

(3aS,4R,5S,6aR)-5-Methyl-4-[(tetrahydro-2H-pyran-4-ylamino)methyl]-1-[4-(trifluoromethyl)benzyl]hexahydrocyclopenta[b]pyrrol-2(1H)-one

  • Molecular FormulaC22H29F3N2O2
  • Average mass410.473 Da
  • Monoisotopic mass410.218109 Da
  • ChemSpider ID84489772

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,4R,5S,6aR)-5-Methyl-4-[(tetrahydro-2H-pyran-4-ylamino)methyl]-1-[4-(trifluormethyl)benzyl]hexahydrocyclopenta[b]pyrrol-2(1H)-on [German] [ACD/IUPAC Name]
(3aS,4R,5S,6aR)-5-Methyl-4-[(tetrahydro-2H-pyran-4-ylamino)methyl]-1-[4-(trifluoromethyl)benzyl]hexahydrocyclopenta[b]pyrrol-2(1H)-one [ACD/IUPAC Name]
(3aS,4R,5S,6aR)-5-Méthyl-4-[(tétrahydro-2H-pyran-4-ylamino)méthyl]-1-[4-(trifluorométhyl)benzyl]hexahydrocyclopenta[b]pyrrol-2(1H)-one [French] [ACD/IUPAC Name]
Cyclopenta[b]pyrrol-2(1H)-one, hexahydro-5-methyl-4-[[(tetrahydro-2H-pyran-4-yl)amino]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-, (3aS,4R,5S,6aR)- [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: 530.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.9±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.43
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 7.99
Polar Surface Area: 42 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 330.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement