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Molecule record

[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid

C23H22F7N4O6P

614.41 g/mol

Loading structure

Molecular properties

Formula
C23H22F7N4O6P
Molar mass
614.41 g·mol−1
Exact mass
614.1165 Da
11.5
PubChem CID
135413538

Functional groups

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

Physical properties

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

Common names and synonyms

  • 172673-20-0
  • 6L8OF9XRDC
  • CHEBI:64321
  • CHEMBL1199324
  • DTXCID801506659
  • DTXSID801021651
  • EX-A1255A
  • FOSAPREPITANT [EMA EPAR]
Show all 24 synonyms
  • FOSAPREPITANT [MART.]
  • FOSAPREPITANT [MI]
  • FOSAPREPITANT [VANDF]
  • FOSAPREPITANT [WHO-DD]
  • Fosaprepitant
  • Fosaprepitant [INN:BAN]
  • Fosaprepitant [INN]
  • GTPL7623
  • L-758298
  • L785,298
  • RefChem:57105
  • SCHEMBL1651366
  • SCHEMBL309491
  • UNII-6L8OF9XRDC
  • fosaprepitant-dimeglumine
  • fosaprepitantum

Structure identifiers

Canonical SMILES
C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Isomeric SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1
InChIKey
BARDROPHSZEBKC-OITMNORJSA-N
PubChem CID
135413538

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 [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid; 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
[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-flu… - Formula, Structure | ChemArche