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Molecule
Siponimod
CAS: 1230487-00-9 · C29H35F3N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1230487-00-9
- Molecular Formula
- C29H35F3N2O3
- Molecular Mass
- 516.60 g/mol
Identifiers
CAS Registry Number
1230487-00-9
SMILES
CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
InChI Key
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+
Names and Synonyms
- Siponimod Common Name
- 3-Azetidinecarboxylic acid, 1-[[4-[(1E)-1-[[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]imino]ethyl]-2-ethylphenyl]methyl]- Synonym
- 1-[[4-[(1E)-1-[[[4-Cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]imino]ethyl]-2-ethylphenyl]methyl]-3-azetidinecarboxylic acid Synonym
- Siponimod Synonym
- BAF 312 Synonym
- 1-(4-[1-[(E)-4-Cyclohexyl-3-trifluoromethyl-benzyloxyimino]-ethyl]-2-ethyl-benzyl)-azetidine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.60 g/mol | CAS Common Chemistry |
| 516.6040000000002 g/mol | RDKit | |
| 516.604 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CN(CC2=CC=C(C=C2CC)C(=NOCC3=CC=C(C(=C3)C(F)(F)F)C4CCCCC4)C)C1 | CAS Common Chemistry |
| 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+ | CAS Common Chemistry |
| InChI Key | InChIKey=KIHYPELVXPAIDH-HNSNBQBZSA-N | CAS Common Chemistry |
| Name | Siponimod | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.129999999999995 Ų | RDKit |
| 62.13 Ų | RDKit | |
| 61.9 Ų | chempirical lib | |
| LogP | 6.7727000000000075 | RDKit |
| 6.7727 | RDKit | |
| 7.11 | chempirical lib | |
| Molar Refractivity | 136.4928 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5172 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 516.25997764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 516.60 g/mol. Edit any field — others recompute live.
