Emend

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Formula C23H21F7N4O3
IUPAC Name 5-[[(2r,3s,4s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-1,2-diium-3-one
Molecular Mass 534.427 g·mol−1
Heat of Formation -1662.9 ± 16.7 kJ·mol−1
Dipole Moment 5.44 ± 1.08 D
Volume 564.21 Å 3
Surface Area 419.89 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy -1.42 ± eV
Point Group Symmetry C1
Synonyms
  • 5-[[(2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
  • 5-[[(2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
  • d02968
  • l-754030
  • mk-869
  • ono-7436
InChIKey ATALOFNDEOCMKK-OITMNORJSA-N
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