Siponimod

• Catalog: OFC1230487009
• CAS: 1230487-00-9
• Category: Fluorinated APIs
• Synonyms: BAF312; 1-{4-[1-((E)-4-cyclohexyl-3-trifluoromethyl-benzyloxyimino)-ethyl]-2-ethyl-benzyl}-azetidine-3-carboxylic acid; BAF-312
• Purity: 98%

• IUPAC Name: 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
• 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+
• InChI Key: KIHYPELVXPAIDH-HNSNBQBZSA-N
• 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

• Molecular Formula: C29H35F3N2O3
• Molecular Weight: 516.59

• XLogP3-AA: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 516.25997747 g/mol
• Monoisotopic Mass: 516.25997747 g/mol
• Topological Polar Surface Area: 62.1Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 777