(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

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Properties Simple | Detailed

Formula C31H35F7N4O2
IUPAC Name (2r,4s)-4-[(2s,8as)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-n-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methyl-phenyl)-n-methyl-piperidine-1-carboxamide
Molecular Mass 628.624 g·mol−1
Heat of Formation -1767.7 ± 16.7 kJ·mol−1
Dipole Moment 3.51 ± 1.08 D
Volume 703.93 Å 3
Surface Area 507.27 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy 1.87 ± eV
Point Group Symmetry C1
Synonyms
  • (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-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
InChIKey XWNBGDJPEXZSQM-VZOBGQTKSA-N
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