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Molecule
Pimozide
CAS: 2062-78-4 · C28H29F2N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2062-78-4
- Molecular Formula
- C28H29F2N3O
- Molecular Mass
- 461.56 g/mol
Identifiers
CAS Registry Number
2062-78-4
SMILES
Oc1nc2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChI Key
YVUQSNJEYSNKRX-UHFFFAOYSA-N
InChI
InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
Names and Synonyms
- Pimozide Synonym
- 2H-Benzimidazol-2-one, 1-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidinyl]-1,3-dihydro- Synonym
- 2-Benzimidazolinone, 1-[1-[4,4-bis(p-fluorophenyl)butyl]-4-piperidyl]- Synonym
- 1-[1-[4,4-Bis(4-fluorophenyl)butyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one Synonym
- R 6238 Synonym
- 1-[4,4-Bis(p-fluorophenyl)butyl]-4-(2-oxo-1-benzimidazolinyl)piperidine Synonym
- 1-[1-[4,4-Bis(p-fluorophenyl)butyl]-4-piperidyl]-2-benzimidazolinone Synonym
- Pimozide Synonym
- Orap Synonym
- NSC 170984 Synonym
- Primozide Synonym
- 1-(1-(4,4-Bis(4-fluorophenyl)butyl)-4-piperindinyl)-1,3-dihydro-2H-benzimidazol-2-one Synonym
- Apo-Pimozide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 461.56 g/mol | CAS Common Chemistry |
| 461.5560000000001 g/mol | RDKit | |
| 461.556 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2N1C3CCN(CCCC(C4=CC=C(F)C=C4)C5=CC=C(F)C=C5)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34) | CAS Common Chemistry |
| InChI Key | InChIKey=YVUQSNJEYSNKRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214-218 °C | CAS Common Chemistry |
| Name | Pimozide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 41.290000000000006 Ų | RDKit |
| 41.29 Ų | RDKit | |
| 38.61 Ų | chempirical lib | |
| LogP | 6.269300000000006 | RDKit |
| 6.2693 | RDKit | |
| Molar Refractivity | 129.9858 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3214 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 461.227868988 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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40
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 = 461.56 g/mol. Edit any field — others recompute live.
