2,5-Anhydro-1,3,4-Trideoxy-2-(2,4-Difluorophenyl)-4-{[4-(4-{4-[5-Oxo-1-(3-Pentanyl)-1,5-Dihydro-4H-1,2,4-Triazol-4-Yl]Phenyl}-1-Piperazinyl)Phenoxy]Methyl}-1-(1H-1,2,4-Triazol-1-Yl)-D-Threo-Pentitol

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Properties Simple | Detailed

Formula C37H42F2N8O3
IUPAC Name 4-[4-[4-[4-[[(3r,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one
Molecular Mass 684.778 g·mol−1
Heat of Formation -233.1 ± 16.7 kJ·mol−1
Dipole Moment 3.89 ± 1.08 D
Volume 810.03 Å 3
Surface Area 670.01 Å 2
HOMO Energy -8.36 ± 0.55 eV
LUMO Energy 2.25 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[4-[4-[4-[[(3r,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-3-tetrahydrofuranyl]methoxy]phenyl]-1-piperazinyl]phenyl]-2-(1-ethylpropyl)-1,2,4-triazol-3-one
  • 4-[4-[4-[4-[[(3r,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1-ethylpropyl)-1,2,4-triazol-3-one
  • 4-{4-[4-(4-{[(3r,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazolylmethyl)oxolan-3-yl]methoxy}phenyl)piperazinyl]phenyl}-1-(ethylpropyl)-1,2,4-triazolin-5-one
  • sch 51048
  • sch-51048
  • sch51048
CAS Number(s)
  • 161532-65-6
InChIKey OPFHZSVWSCMEPV-AYAMJOBCSA-N
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