A1AON
Summary
| Name: | (2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol |
| Formula: | C19 H21 Cl2 F3 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 465.297 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-[3,4-bis(chloranyl)phenoxy]-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(CN1CCC(CC1)Nc1nc(ccn1)C(F)(F)F)COc1ccc(Cl)c(Cl)c1 |
| InChI | InChI | 1.06 | InChI=1S/C19H21Cl2F3N4O2/c20-15-2-1-14(9-16(15)21)30-11-13(29)10-28-7-4-12(5-8-28)26-18-25-6-3-17(27-18)19(22,23)24/h1-3,6,9,12-13,29H,4-5,7-8,10-11H2,(H,25,26,27)/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | DEXPLCIUOWIUDC-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H](COc1ccc(Cl)c(Cl)c1)CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | O[CH](COc1ccc(Cl)c(Cl)c1)CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1OC[C@H](CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F)O)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1OCC(CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F)O)Cl)Cl |
