(3-{[(2R,3S)-2-{(1R)-1-[3,5-Bis(Trifluoromethyl)Phenyl]Ethoxy}-3-(4-Fluorophenyl)-4-Morpholinyl]Methyl}-5-Oxo-2,5-Dihydro-1H-1,2,4-Triazol-1-Yl)Phosphonic Acid

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Properties Simple | Detailed

Formula C23H22F7N4O6P
IUPAC Name [5-[[(2r,3s,4s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-3-oxo-1h-1,2,4-triazol-2-yl]phosphonic acid
Molecular Mass 614.407 g·mol−1
Heat of Formation -2546.6 ± 16.7 kJ·mol−1
Dipole Moment 10.50 ± 1.08 D
Volume 628.68 Å 3
Surface Area 483.33 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy -1.22 ± eV
Point Group Symmetry C1
Synonyms
  • [3-[[(2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-5-oxo-2h-1,2,4-triazol-1-yl]phosphonic acid
  • [3-[[(2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-keto-2h-1,2,4-triazol-1-yl]phosphonic acid
  • phosphonic acid, (3-(((2r,3s)-2-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-2,5-dihydro-5-oxo-1h-1,2,4-triazol-1-yl)-
  • phosphonic acid, (3-((2-(1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-2,5-dihydro-5-oxo-1h-1,2,4-triazol-1-yl)-, (2r-(2alpha(r*),3alpha))-
CAS Number(s)
  • 172673-20-0
InChIKey BARDROPHSZEBKC-OITMNORJSA-N
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