Siponimod
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
Molecular Identity
Siponimod
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID: 44599207
2D Structure
Properties
C29H35F3N2O3
Molecular Formula
516.60
Molecular Weight
g/mol
516.2600
Exact Mass
Da
4.8
XLogP
Drug-like (Lipinski: < 5)
62.1
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
8
H-Bond Acceptors
777
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Siponimod1230487-00-9BAF312BAF-312NVP-BAF312-NXRR6P8L282I1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acidBAF 312DTXSID401538471-(4-(1-((E)-4-cyclohexyl-3-trifluoromethylbenzyloxyimino)-ethyl)-2-ethylbenzyl)-azetidine-3-carboxylic acid3-Azetidinecarboxylic acid, 1-((4-((1E)-1-(((4-cyclohexyl-3-(trifluoromethyl)phenyl)methoxy)imino)ethyl)-2-ethylphenyl)methyl)-1-({4-[(1E)-1-({[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy}imino)ethyl]-2-ethylphenyl}methyl)azetidine-3-carboxylic acid3-Azetidinecarboxylic acid, 1-[[4-[(1E)-1-[[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]imino]ethyl]-2-ethylphenyl]methyl]-siponimodum1-((4-((1E)-1-(((4-Cyclohexyl-3-(trifluoromethyl)phenyl)methoxy)imino)ethyl)-2-ethylphenyl)methyl)azetidine-3-carboxylic Acid
Data from PubChem (NCBI)
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