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Molecule
Cariprazine
CAS: 839712-12-8 · C21H32Cl2N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 839712-12-8
- Molecular Formula
- C21H32Cl2N4O
- Molecular Mass
- 427.42 g/mol
Identifiers
CAS Registry Number
839712-12-8
SMILES
CN(C)C(O)=N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChI Key
KPWSJANDNDDRMB-QAQDUYKDNA-N
InChI
InChI=1/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17-
Names and Synonyms
- Cariprazine Synonym
- Urea, N′-[trans-4-[2-[4-(2,3-dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethyl- Synonym
- N′-[trans-4-[2-[4-(2,3-Dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethylurea Synonym
- Cariprazine Synonym
- RGH 188 Synonym
- [trans-4-[[2-[4-(2,3-Dichlorophenyl)piperazin-1-yl]ethyl]carbamoyl]cyclohexan-1-yl]-N,N-dimethylamine Synonym
- Vraylar Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.42 g/mol | CAS Common Chemistry |
| 427.4200000000002 g/mol | RDKit | |
| 427.414 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1CCC(CCN2CCN(C=3C=CC=C(Cl)C3Cl)CC2)CC1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=KPWSJANDNDDRMB-QAQDUYKDNA-N | CAS Common Chemistry |
| Name | Cariprazine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.31 Ų | RDKit |
| 41.62 Ų | chempirical lib | |
| LogP | 4.539900000000004 | RDKit |
| 4.5399 | RDKit | |
| Molar Refractivity | 119.22880000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 426.195317004 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
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140
120
100
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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.
External Resources
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MW = 427.42 g/mol. Edit any field — others recompute live.
