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Molecule record

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

C37H42F2N8O4

700.79 g/mol

Loading structure

Molecular properties

Formula
C37H42F2N8O4
Molar mass
700.79 g·mol−1
Exact mass
700.3297 Da
20
PubChem CID
468595

Functional groups

Alcohol
Alkane / alkyl carbon
Aromatic ring
Aryl halide
Ether
Tertiary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • (-)-POSACONAZOLE
  • 171228-49-2
  • 6TK1G07BHZ
  • C37H42F2N8O4
  • CAS-171228-49-2
  • CHEBI:64355
  • CHEMBL1397
  • DTXCID401474254
Show all 24 synonyms
  • DTXSID6049066
  • J02AC04
  • MFCD00941162
  • MMV688774
  • NOXAFIL POWDERMIX KIT
  • Noxafil
  • POS
  • Posaconazole
  • Posaconazole Delayed-Release
  • Posaconazole SP
  • RefChem:56731
  • SCH56592
  • Sch 56592
  • Schering 56592
  • posaconazol
  • posaconazolum

Structure identifiers

Canonical SMILES
CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
Isomeric SMILES
CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
InChI
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1
InChIKey
RAGOYPUPXAKGKH-XAKZXMRKSA-N
PubChem CID
468595

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 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; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 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; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record