Chemical identity

N-Desmethyl Netupitant

CAS 290296-72-9 · C29H30F6N4O

01Identity

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

Lazychem IDLC-21200
PubChem CID9915918
NameN-Desmethyl Netupitant
CAS RN290296-72-9
Molecular formulaC29H30F6N4O
Molecular weight564.58 g/mol
IUPAC name2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(piperazin-1-yl)-4-(o-tolyl)pyridin-3-yl)propanamide
InChIKeySRVSDBHUBFLSFE-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 9915918
Two-dimensional chemical structure of N-Desmethyl Netupitant, CAS 290296-72-9
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, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count4
Secondary amines1
Tertiary amines1
N-methyl amine sites0
SMILESCC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCNCC4
InChINot listed
Formula from structureC29H30F6N4O
Molecular weight from structure564.58 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of N-Desmethyl Netupitant with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from N-Desmethyl Netupitant, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C29H29F6N5O2
Candidate SMILES
Cc1ccccc1-c1cc(N2CCN(N=O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

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 290296-72-9 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 290296-72-9 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

Netupitant

View API and impurity family

Other names

  • N-Desmethyl Netupitant
  • 290296-72-9
  • Netupitant metabolite N-desmethyl Netupitant
  • Netupitant metabolite M1
  • B4FE9RD2SF
  • 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-ylpyridin-3-yl]propanamide
  • 2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(piperazin-1-yl)-4-(o-tolyl)pyridin-3-yl)propanamide
  • RO-0681133
  • Netupitant Impurity B
  • UNII-B4FE9RD2SF
  • orb1992757
  • SCHEMBL1399508

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