A1EWZ
Summary
| Name: | 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one |
| Formula: | C31 H36 F3 N5 O |
| Formal charge: | 0 |
| Formula weight: | 551.646 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H36F3N5O/c1-20-6-5-10-38(17-20)18-22-12-26-25(27(13-22)31(32,33)34)9-11-39(28(26)40)24-8-4-7-23(14-24)30(15-21(2)16-30)29-36-35-19-37(29)3/h4,7-8,12-14,19-21H,5-6,9-11,15-18H2,1-3H3/t20-,21-,30+/m0/s1 |
| InChIKey | InChI | 1.06 | PQPUBPMJVGYMCT-FNFPNEPISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCCN(C1)Cc2cc3C(=O)N(CCc3c(c2)C(F)(F)F)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nncn6C |
| SMILES | CACTVS | 3.385 | C[CH]1CCCN(C1)Cc2cc3C(=O)N(CCc3c(c2)C(F)(F)F)c4cccc(c4)[C]5(C[CH](C)C5)c6nncn6C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CCCN(C1)Cc2cc3c(c(c2)C(F)(F)F)CCN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCCN(C1)Cc2cc3c(c(c2)C(F)(F)F)CCN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C |
