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Molecule record

1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid

C29H35F3N2O3

516.60 g/mol

Loading structure

Molecular properties

Formula
C29H35F3N2O3
Molar mass
516.60 g·mol−1
Exact mass
516.2600 Da
12
PubChem CID
44599207

Functional groups

Alkane / alkyl carbon
Alkyl halide
Aromatic ring
Carboxylic acid
Tertiary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • (E)-1-(4-(1-(((4-cyclohexyl-3-(trifluoromethyl)benzyl)oxy)imino)ethyl)-2-ethylbenzyl)azetidine-3-carboxylic acid
  • 1-(4-(1-((E)-4-cyclohexyl-3-trifluoromethylbenzyloxyimino)-ethyl)-2-ethylbenzyl)-azetidine-3-carboxylic acid
  • 1-(4-[1-[(E)-4-Cyclohexyl-3-trifluoromethyl-benzyloxyimino]-ethyl]-2-ethyl-benzyl)-azetidine-3-carboxylic acid
  • 1230487-00-9
  • 1230487-85-0
  • BAF-312
  • BAF-312(SiponiMod)
  • BAF312
Show all 24 synonyms
  • BAF312 (Siponimod)
  • CHEMBL2336071
  • DTXCID0076338
  • DTXSID40153847
  • L04AA42
  • MFCD26142651
  • Mayzent
  • NVP-BAF312-NX
  • RR6P8L282I
  • RefChem:57741
  • Siponimod
  • Siponimod [INN]
  • Siponimod [USAN]
  • Siponimod [WHO-DD]
  • UNII-RR6P8L282I
  • siponimodum

Structure identifiers

Canonical SMILES
CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
Isomeric SMILES
CCC1=C(C=CC(=C1)/C(=N/OCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)/C)CN4CC(C4)C(=O)O
InChI
InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+
InChIKey
KIHYPELVXPAIDH-HNSNBQBZSA-N
PubChem CID
44599207

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methyl… - Formula, Structure | ChemArche