Chemical identity

Aprepitant (S,R,S)-Isomer

CAS 170902-81-5 · C23H21F7N4O3

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-06607
PubChem CID135934924
NameAprepitant (S,R,S)-Isomer
CAS RN170902-81-5
Molecular formulaC23H21F7N4O3
Molecular weight534.43
IUPAC name5-([(2R,3S)-2-((S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy)-3-(4-fluoro phenyl)morpholino]methyl)-1H-1,2,4-triazol-3(2H)-one
InChIKeyATALOFNDEOCMKK-OCCQLPPTSA-N

02Structure identifiers

2D structurePubChem CID 135934924
Two-dimensional chemical structure of Aprepitant (S,R,S)-Isomer, CAS 170902-81-5
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
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines1
N-methyl amine sites0
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)C4=CC=C(C=C4)F
InChINot listed
Formula from structureC23H21F7N4O3
Molecular weight from structure534.43

03Stereochemistry

The published structure contains 3 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres3Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 8Before symmetry reduction

Published same-connectivity configurations

7 records

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.

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.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 170902-81-5 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 170902-81-5 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Aprepitant

View API and impurity family

Other names

  • [1(S)-Phenylethoxy]-Aprepitant
  • 170902-81-5
  • 3-[[(2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
  • 3-((3,5-bis(trifluoromethyl)phenethoxy)(4-fluorophenyl)(morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one
  • 3H-1,2,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-
  • Aprepitant Impurity O
  • Aprepitant Impurity 6
  • Fosaprepitant Impurity 68
  • (1S,2R,3S)-Aprepitant
  • 83EH3H5ENW
  • Aprepitant, (1S,2R,3S)-
  • CHEMBL4303169

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources