ChemSpider 2D Image | 3-(4-Acetyl-1,4-diazepan-1-yl)-N-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2-(4-fluoro-2-methylphenyl)-N-methyl-1-pyrrolidinecarboxamide | C30H35F7N4O2

3-(4-Acetyl-1,4-diazepan-1-yl)-N-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2-(4-fluoro-2-methylphenyl)-N-methyl-1-pyrrolidinecarboxamide

  • Molecular FormulaC30H35F7N4O2
  • Average mass616.613 Da
  • Monoisotopic mass616.264832 Da
  • ChemSpider ID9540467

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

1-Pyrrolidinecarboxamide, 3-(4-acetylhexahydro-1H-1,4-diazepin-1-yl)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl- [ACD/Index Name]
3-(4-Acetyl-1,4-diazepan-1-yl)-N-{(1S)-1-[3,5-bis(trifluormethyl)phenyl]ethyl}-2-(4-fluor-2-methylphenyl)-N-methyl-1-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
3-(4-Acetyl-1,4-diazepan-1-yl)-N-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2-(4-fluoro-2-methylphenyl)-N-methyl-1-pyrrolidinecarboxamide [ACD/IUPAC Name]
3-(4-Acétyl-1,4-diazépan-1-yl)-N-{(1S)-1-[3,5-bis(trifluorométhyl)phényl]éthyl}-2-(4-fluoro-2-méthylphényl)-N-méthyl-1-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 617.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 327.1±31.5 °C
Index of Refraction: 1.523
Molar Refractivity: 145.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 6.42
ACD/KOC (pH 5.5): 19.93
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 194.61
ACD/KOC (pH 7.4): 603.80
Polar Surface Area: 47 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 475.7±3.0 cm3

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