N-[(2R,3E)-1-(3,4-Dichlorophenyl)-5-Oxo-5-{[(3S)-2-Oxo-3-Azepanyl]Amino}-3-Penten-2-Yl]-N-Methyl-3,5-Bis(Trifluoromethyl)Benzamide

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Properties Simple | Detailed

Formula C27H25Cl2F6N3O3
IUPAC Name n-[(e,1r)-1-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[[(3s)-2-oxoazepan-3-yl]amino]but-2-enyl]-n-methyl-3,5-bis(trifluoromethyl)benzamide
Molecular Mass 624.402 g·mol−1
Heat of Formation -1757.7 ± 16.7 kJ·mol−1
Dipole Moment 8.96 ± 1.08 D
Volume 650.8 Å 3
Surface Area 517.52 Å 2
HOMO Energy -9.78 ± 0.55 eV
LUMO Energy -1.46 ± eV
Point Group Symmetry C1
Synonyms
  • n-[(e,1r)-1-(3,4-dichlorobenzyl)-4-keto-4-[[(3s)-2-ketoazepan-3-yl]amino]but-2-enyl]-n-methyl-3,5-bis(trifluoromethyl)benzamide
  • n-[(e,1r)-1-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[[(3s)-2-oxo-3-azepanyl]amino]but-2-enyl]-n-methyl-3,5-bis(trifluoromethyl)benzamide
  • n-[(e,1r)-1-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[[(3s)-2-oxoazepan-3-yl]amino]but-2-enyl]-n-methyl-3,5-bis(trifluoromethyl)benzamide
  • n-[(e,2r)-1-(3,4-dichlorophenyl)-5-oxo-5-[[(3s)-2-oxoazepan-3-yl]amino]pent-3-en-2-yl]-n-methyl-3,5-bis(trifluoromethyl)benzamide
InChIKey BHCJHYIMNHXLOM-UDNXBLAOSA-N
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Elements C F H Cl O N