5GK
Summary
| Name: | 5-[(4-{cis-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one |
| Formula: | C23 H28 F3 N3 O |
| Formal charge: | 0 |
| Formula weight: | 419.483 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(4-{cis-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one |
| OpenEye OEToolkits | 2.0.7 | 5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1~{H}-pyridin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(NC=C(C=C1)CN4CCN(C3CCC(c2cc(ccc2)C(F)(F)F)CC3)CC4)=O |
| InChI | InChI | 1.03 | InChI=1S/C23H28F3N3O/c24-23(25,26)20-3-1-2-19(14-20)18-5-7-21(8-6-18)29-12-10-28(11-13-29)16-17-4-9-22(30)27-15-17/h1-4,9,14-15,18,21H,5-8,10-13,16H2,(H,27,30)/t18-,21+ |
| InChIKey | InChI | 1.03 | DMSJDEOGYRYVRN-RVWIWJKTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cccc(c1)[C@@H]2CC[C@@H](CC2)N3CCN(CC3)CC4=CNC(=O)C=C4 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1cccc(c1)[CH]2CC[CH](CC2)N3CCN(CC3)CC4=CNC(=O)C=C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(F)(F)F)C2CCC(CC2)N3CCN(CC3)CC4=CNC(=O)C=C4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(F)(F)F)C2CCC(CC2)N3CCN(CC3)CC4=CNC(=O)C=C4 |
