A1EF9
Summary
| Name: | 2-methyl-~{N}-[4-[(2~{S})-2-(2-morpholin-4-ylethyl)piperidin-1-yl]sulfonylphenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide |
| Formula: | C23 H30 F3 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 529.576 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-methyl-~{N}-[4-[(2~{S})-2-(2-morpholin-4-ylethyl)piperidin-1-yl]sulfonylphenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H30F3N5O4S/c1-29-20(16-21(28-29)23(24,25)26)22(32)27-17-5-7-19(8-6-17)36(33,34)31-10-3-2-4-18(31)9-11-30-12-14-35-15-13-30/h5-8,16,18H,2-4,9-15H2,1H3,(H,27,32)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | JVZHTUQIMBYDSX-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[C@H]3CCN4CCOCC4)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[CH]3CCN4CCOCC4)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC[C@H]3CCN4CCOCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3CCN4CCOCC4 |
