Alternative Stereochemistry Form Of Aprepitant Csid133235

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Properties Simple | Detailed

Formula C23H21F7N4O3
IUPAC Name 5-[[(2s,3r,4r)-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 -1644.2 ± 16.7 kJ·mol−1
Dipole Moment 8.53 ± 1.08 D
Volume 563.05 Å 3
Surface Area 410.61 Å 2
HOMO Energy -9.66 ± 0.55 eV
LUMO Energy -1.16 ± eV
Point Group Symmetry C1
Synonyms
  • 3h-1,2,4-triazol-3-one, 5-(((2r,3s)-2-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-
  • 3h-1,2,4-triazol-3-one, 5-((2-(1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-, (2r-(2alpha(r*),3alpha))-
  • 5-[[(2s,3r)-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-[[(2s,3r)-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
  • l 754030
  • mk 869
CAS Number(s)
  • 170729-80-3
  • 221350-96-5
InChIKey ATALOFNDEOCMKK-BYYRLHKVSA-N
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