Casopitant

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Properties Simple | Detailed

Formula C30H33F7N4O2
IUPAC Name (2r,4s)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methyl-phenyl)piperidine-1-carbonyl isocyanide; 1,3-bis(trifluoromethyl)-5-vinyl-benzene-2,4,6-triide
Molecular Mass 614.597 g·mol−1
Heat of Formation -1793.4 ± 16.7 kJ·mol−1
Dipole Moment 8.37 ± 1.08 D
Volume 691.94 Å 3
Surface Area 515.52 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy 1.81 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,4s)-4-(4-acetyl-1-piperazinyl)-n-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-n-methyl-1-piperidinecarboxamide
  • (2r,4s)-4-(4-acetylpiperazin-1-yl)-n-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methyl-phenyl)-n-methyl-piperidine-1-carboxamide
  • (2r,4s)-4-(4-acetylpiperazin-1-yl)-n-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-n-methylpiperidine-1-carboxamide
  • (2r,4s)-n-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-ethanoylpiperazin-1-yl)-2-(4-fluoro-2-methyl-phenyl)-n-methyl-piperidine-1-carboxamide
InChIKey XGGTZCKQRWXCHW-WMTVXVAQSA-N
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Elements H C N O F