Posaconazole

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Properties Simple | Detailed

Formula C37H42F2N8O4
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-[(2s,3s)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
Molecular Mass 700.777 g·mol−1
Heat of Formation -420.5 ± 16.7 kJ·mol−1
Dipole Moment 3.49 ± 1.08 D
Volume 818.49 Å 3
Surface Area 675.73 Å 2
HOMO Energy -8.38 ± 0.55 eV
LUMO Energy 2.24 ± eV
Point Group Symmetry C1
Synonyms
  • 1-((1s,2s)-1-ethyl-2-hydroxypropyl)-4-{4-[4-(4-{[(5s,3r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazolylmethyl)oxolan-3-yl]methoxy}phenyl)piperazinyl]phenyl}-1,2,4-triazolin-5-one
  • 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-[(1s,2s)-1-ethyl-2-hydroxypropyl]-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-[(1s,2s)-1-ethyl-2-hydroxy-propyl]-1,2,4-triazol-3-one
  • noxafil
  • posaconazole sp
  • sch 56592
  • sch-56592
  • sch56592
  • spriafil
CAS Number(s)
  • 171228-49-2
InChIKey RAGOYPUPXAKGKH-XAKZXMRKSA-N
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Elements H C N O F