Chemical identity

Almorexant (αS,1S) Isomer

CAS 2055114-67-3 · C29H31F3N2O3

01Identity

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

Lazychem IDLC-05500
PubChem CID73013357
NameAlmorexant (αS,1S) Isomer
CAS RN2055114-67-3
Molecular formulaC29H31F3N2O3
Molecular weight512.57 g/mol
IUPAC name(S)-2-((S)-6,7-dimethoxy-1-(4-(trifluoromethyl)phenethyl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-methyl-2-phenylacetamide
InChIKeyDKMACHNQISHMDN-IGKIAQTJSA-N

02Structure identifiers

2D structurePubChem CID 73013357
Two-dimensional chemical structure of Almorexant (αS,1S) Isomer, CAS 2055114-67-3
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 2 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres2
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines1
N-methyl amine sites0
SMILESCNC(=O)[C@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CCC4=CC=C(C=C4)C(F)(F)F)OC)OC
InChINot listed
Formula from structureC29H31F3N2O3
Molecular weight from structure512.57 g/mol

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

2 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 2055114-67-3 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 2055114-67-3 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

Almorexant

View API and impurity family

Other names

  • (S)-2-((S)-6,7-Dimethoxy-1-(4-(trifluoromethyl)phenethyl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-methyl-2-phenylacetamide
  • 2055114-67-3
  • 1266467-63-3
  • MFCD29920515
  • DTXSID501104503
  • AKOS027334392
  • AS-43231
  • (2S)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenyl-acetamide
  • 2(1H)-Isoquinolineacetamide, 3,4-dihydro-6,7-dimethoxy-N-methyl-I+/--phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-, (I+/-S,1S)-

Related records from the same parent family

No related records are linked by parent name.

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