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Molecule
Bitopertin
CAS: 845614-11-1 · C21H20F7N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 845614-11-1
- Molecular Formula
- C21H20F7N3O4S
- Molecular Mass
- 543.46 g/mol
Identifiers
CAS Registry Number
845614-11-1
SMILES
C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F
InChI Key
YUUGYIUSCYNSQR-LBPRGKRZSA-N
InChI
InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1
Names and Synonyms
- Bitopertin Common Name
- Methanone, [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl][5-(methylsulfonyl)-2-[(1S)-2,2,2-trifluoro-1-methylethoxy]phenyl]- Synonym
- Piperazine, 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-4-[5-(methylsulfonyl)-2-[(1S)-2,2,2-trifluoro-1-methylethoxy]benzoyl]- Synonym
- [4-[3-Fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl][5-(methylsulfonyl)-2-[(1S)-2,2,2-trifluoro-1-methylethoxy]phenyl]methanone Synonym
- [4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-Methylsulfonyl-2-[((S)-2,2,2-trifluoro-1-methylethyl)oxy]phenyl]methanone Synonym
- (S)-[4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-(methanesulfonyl)-2-(2,2,2-trifluoro-1-methylethoxy)phenyl]methanone Synonym
- R 1678 Synonym
- Bitopertin Synonym
- Ro 4917939 Synonym
- RG 1678 Synonym
- [4-[3-Fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 543.46 g/mol | CAS Common Chemistry |
| 543.4610000000002 g/mol | RDKit | |
| 543.461 g/mol | RDKit | |
| 543.454 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC(=CC=C1OC(C)C(F)(F)F)S(=O)(=O)C)N2CCN(C3=NC=C(C=C3F)C(F)(F)F)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YUUGYIUSCYNSQR-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | Bitopertin | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.81 Ų | RDKit |
| LogP | 3.935000000000003 | RDKit |
| 3.935 | RDKit | |
| Molar Refractivity | 113.01030000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 543.10627466 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 543.46 g/mol. Edit any field — others recompute live.
