chempirical

Siponimod

C29H35F3N2O3CAS 1230487-00-9516.61 g/mol

Open in Covalent MOL file
NOFFFNOHO
Alkyl halideCarboxylic acidOximeTertiary amine

Properties

Molecular formula
C29H35F3N2O3
Molar mass
516.61 g/mol
Exact mass
516.2600 Da
logP
6.77Crippen estimate
Polar surface area
62.1 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
9
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1230487-00-9
SMILES
CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
InChIKey
KIHYPELVXPAIDH-HNSNBQBZSA-N
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+

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Names and synonyms

4 names
  • 3-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]-3-azetidinecarboxylic acid
  • BAF 312
  • 1-(4-[1-[(E)-4-Cyclohexyl-3-trifluoromethyl-benzyloxyimino]-ethyl]-2-ethyl-benzyl)-azetidine-3-carboxylic acid

Work with Siponimod

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

[4-Cyclohexyl-3-(trifluoromethyl)phenyl]methanol957205-23-137 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook