[(4R,5S)-5-Amino-4-(2,4,5-Trifluorophenyl)-1-Cyclohexen-1-Yl][3-(Trifluoromethyl)-5,6-Dihydro[1,2,4]Triazolo[4,3-A]Pyrazin-7(8H)-Yl]Methanone

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Formula C19H17F6N5O
IUPAC Name [(4r,5s)-5-amino-4-(2,4,5-trifluorophenyl)-1-cyclohexenyl]-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[3,4-c]pyrazin-7-yl]methanone
Molecular Mass 445.362 g·mol−1
Heat of Formation -1012.7 ± 16.7 kJ·mol−1
Dipole Moment 7.63 ± 1.08 D
Volume 468.47 Å 3
Surface Area 394.55 Å 2
HOMO Energy -10.05 ± 0.55 eV
LUMO Energy 1.74 ± eV
Point Group Symmetry C1
Synonyms
  • kiq
InChIKey NVVSPGQEXMJZIR-BMIGLBTASA-N
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