Identität

Aprepitant Related Compound A/ Aprepitant Impurity E

CAS 1148113-53-4 · C23H21F7N4O3

01Identität

Lazychem IDLC-06644
CAS RN1148113-53-4
PubChem CID135925275
Molecular formulaC23H21F7N4O3
Molecular weight534.43 g/mol
IUPAC name3-[[(2R,3R)-2-[(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluoro phenyl)morpholino]methyl]-1H-1,2,4-triazol-5(4H)-one
InChIKeyATALOFNDEOCMKK-TVNIXMEMSA-N

02Struktur und Stereochemie

2D structurePubChem CID 135925275
Two-dimensional chemical structure of Aprepitant Related Compound A/ Aprepitant Impurity E, CAS 1148113-53-4
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 amines1
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
InChINicht angegeben

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.

04Status in Indien

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

05Namen und Beziehungen

API und Ausgangsarzneistoff

Aprepitant

Verunreinigungen und verwandte Verbindungen

Namen und Beziehungen

  • Aprepitant Related Compound A
  • Aprepitant Impurity E
  • 3H-1,2,4-Triazol-3-one, 5-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-
  • (R,R,R)-Aprepitant
  • (1R,2R,3R)-Aprepitant

Verunreinigungen und verwandte Verbindungen

06Quellen