NZF
Summary
| Name: | (3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide |
| Formula: | C27 H30 F3 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 561.553 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (3S)-N-[[3-(trifluoromethyloxy)phenyl]methyl]-1-[2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)Oc1cccc(c1)CNC(=O)C4CCCN(c2nc(ncc2)Nc3cc(OC)c(OC)c(OC)c3)C4 |
| InChI | InChI | 1.03 | InChI=1S/C27H30F3N5O5/c1-37-21-13-19(14-22(38-2)24(21)39-3)33-26-31-10-9-23(34-26)35-11-5-7-18(16-35)25(36)32-15-17-6-4-8-20(12-17)40-27(28,29)30/h4,6,8-10,12-14,18H,5,7,11,15-16H2,1-3H3,(H,32,36)(H,31,33,34)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | LDRVTAIULYJYRP-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4cccc(OC(F)(F)F)c4)cc(OC)c1OC |
| SMILES | CACTVS | 3.370 | COc1cc(Nc2nccc(n2)N3CCC[CH](C3)C(=O)NCc4cccc(OC(F)(F)F)c4)cc(OC)c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cc(cc(c1OC)OC)Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4cccc(c4)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1cc(cc(c1OC)OC)Nc2nccc(n2)N3CCCC(C3)C(=O)NCc4cccc(c4)OC(F)(F)F |
