化学标识

Aprepitant N-Oxide

CAS 172673-23-3 · C23H21F7N4O4

01化学标识

Lazychem IDLC-06642
CAS RN172673-23-3
PubChem CID137184357
Molecular formulaC23H21F7N4O4
Molecular weight550.43 g/mol
IUPAC name5-([(2R,3S)-2-((R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy)-3-(4-fluoro phenyl)-4-oxido-morpholino]methyl)-1H-1,2,4-triazol-3(2H)-one
InChIKeyCXAQOLFUIZCJSQ-FMSQANQXSA-N

02结构与立体化学

2D structurePubChem CID 137184357
Two-dimensional chemical structure of Aprepitant N-Oxide, CAS 172673-23-3
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, has 3 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres3
Ring count4
Secondary amines0
Tertiary amines0
SMILESC[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H]([N+](CCO2)(CC3=NNC(=O)N3)[O-])C4=CC=C(C=C4)F
InChI未列出

03Stereochemistry

The published structure contains 3 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres3Structure assigned
Unassigned centres1Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 16Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04印度监管状态

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05名称与关联

原料药与母体药物

Aprepitant

杂质与相关化合物

名称与关联

  • 172673-23-3
  • Aprepitant N-Oxide
  • Aprepitant Impurity 35
  • 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-oxidomorpholin-4-ium-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
  • (2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-((5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)morpholine 4-oxide
  • [2R-[2a(R*),3a]]-5-[[2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-oxido-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one
  • Aprepitant Impurity 12
  • DTXSID801100055
  • [2R-[2alpha(R*),3alpha]]-5-[[2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-oxido-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one
  • 3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one N-oxide
  • 3H-1,2,4-Triazol-3-one, 5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-oxido-4-morpholinyl]methyl]-1,2-dihydro-, [2R-[2I+/-(R*),3I+/-]]-

杂质与相关化合物

06来源