ChemSpider 2D Image | Orvepitant | C31H35F7N4O2

Orvepitant

  • Molecular FormulaC31H35F7N4O2
  • Average mass628.624 Da
  • Monoisotopic mass628.264832 Da
  • ChemSpider ID8027888
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2R,4S)-N-{(1R)-1-[3,5-Bis(trifluormethyl)phenyl]ethyl}-2-(4-fluor-2-methylphenyl)-N-methyl-4-[(8aS)-6-oxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-1-piperidincarboxamid [German] [ACD/IUPAC Name]
(2R,4S)-N-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethyl}-2-(4-fluoro-2-methylphenyl)-N-methyl-4-[(8aS)-6-oxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-1-piperidinecarboxamide [ACD/IUPAC Name]
(2R,4S)-N-{(1R)-1-[3,5-Bis(trifluorométhyl)phényl]éthyl}-2-(4-fluoro-2-méthylphényl)-N-méthyl-4-[(8aS)-6-oxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-Piperidinecarboxamide, N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-[(8aS)-hexahydro-6-oxopyrrolo[1,2-a]pyrazin-2(1H)-yl]-N-methyl-, (2R,4S)- [ACD/Index Name]
579475-18-6 [RN]
IIU6V0W3JD
(2R,4S)-4-[(8aS)-6-keto-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methyl-phenyl)-N-methyl-piperidine-1-carboxamide
(2R,4S)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-1-piperidinecarboxamide
(2R,4S)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8684 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 627.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.3±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 149.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 73.18
ACD/KOC (pH 5.5): 238.17
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2403.12
ACD/KOC (pH 7.4): 7821.20
Polar Surface Area: 47 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 456.8±5.0 cm3

Click to predict properties on the Chemicalize site






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