A1IEV
Summary
| Name: | 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one |
| Formula: | C26 H31 F3 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 502.552 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H31F3N5O2/c1-17-5-4-10-32(14-17)15-18-11-21(26(27,28)29)23-31-34(24(36)33(23)16-18)20-7-3-6-19(12-20)25(2)8-9-30-22(35)13-25/h3,6-7,11-12,16-17,31H,4-5,8-10,13-15H2,1-2H3,(H,30,35)/t17-,25+/m0/s1 |
| InChIKey | InChI | 1.06 | GLRABWKIRQDHOH-SSOJOUAXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCCN(C1)Cc2cc(c3NN(C(=O)[n]3c2)c4cccc(c4)[C@]5(C)CCNC(=O)C5)C(F)(F)F |
| SMILES | CACTVS | 3.385 | C[CH]1CCCN(C1)Cc2cc(c3NN(C(=O)[n]3c2)c4cccc(c4)[C]5(C)CCNC(=O)C5)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CCCN(C1)CC2=C[N]3=C(C(=C2)C(F)(F)F)NN(C3=O)c4cccc(c4)[C@@]5(CCNC(=O)C5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCCN(C1)CC2=C[N]3=C(C(=C2)C(F)(F)F)NN(C3=O)c4cccc(c4)C5(CCNC(=O)C5)C |
