UDO
(S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
| Created: | 2012-12-14 |
| Last modified: | 2014-09-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 53 |
| Chiral Atom Count | 1 |
| Bond Count | 56 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | (S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone |
| Systematic Name (OpenEye OEToolkits) | (2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone |
| Formula | C24 H21 Cl F3 N3 O |
| Molecular Weight | 459.891 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N2CCN(c1ccc(cc1)C(F)(F)F)CC2)C(c3ccc(Cl)cc3)c4cccnc4 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[CH](c3ccc(Cl)cc3)c4cccnc4 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cnc1)C(c2ccc(cc2)Cl)C(=O)N3CCN(CC3)c4ccc(cc4)C(F)(F)F |
| Canonical SMILES | CACTVS | 3.385 | FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[C@@H](c3ccc(Cl)cc3)c4cccnc4 |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cnc1)[C@H](c2ccc(cc2)Cl)C(=O)N3CCN(CC3)c4ccc(cc4)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | OJFZYAQGMWSUID-QFIPXVFZSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 71720882 |
| ChEMBL | CHEMBL3104526 |
