Identité

Desfluoro Aprepitant

CAS 2410426-96-7 · C14H13F6NO3

01Identité

Lazychem IDLC-06628
CAS RN2410426-96-7
PubChem CID162568550
Molecular formulaC14H13F6NO3
Molecular weight357.25 g/mol
IUPAC name(R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)morpholin-3-one
InChIKeyZOXFFXBLIYOIRF-JMCQJSRRSA-N

02Structure et stéréochimie

2D structurePubChem CID 162568550
Two-dimensional chemical structure of Desfluoro Aprepitant, CAS 2410426-96-7
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 2 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres2
Ring count2
Secondary amines0
Tertiary amines0
SMILESC[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2C(=O)NCCO2
InChINon indiqué

03Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres2Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before 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.

04Statut en Inde

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

05Noms et relations

API et médicament parent

Aprepitant

Impuretés et composés apparentés

Noms et relations

  • Aprepitant Impurity 26
  • 5-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one
  • 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-phenylmorpholino)methyl)-1H-1,2,4-triazol-3(2H)-one
  • Desfluoro Aprepitant
  • 5-[[(2R,3S)-2-[(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholino]methyl]-2H-1,2,4-triazol-3(4H)-one (USP)
  • (R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)morpholin-3-one
  • 2410426-96-7
  • Aprepitant Impurity 72
  • ZOXFFXBLIYOIRF-JMCQJSRRSA-N
  • OCID190078732197

Impuretés et composés apparentés

06Sources