A1JA3
Summary
| Name: | ~{N}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]ethanamide |
| Formula: | C31 H37 Cl2 N5 O |
| Formal charge: | 0 |
| Formula weight: | 566.564 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H37Cl2N5O/c1-23(39)35-20-24-4-8-36(9-5-24)21-25-14-26(16-27(15-25)28-17-29(32)19-30(33)18-28)22-37-10-12-38(13-11-37)31-2-6-34-7-3-31/h2-3,6-7,14-19,24H,4-5,8-13,20-22H2,1H3,(H,35,39) |
| InChIKey | InChI | 1.06 | SNVXMRYCRVZGRY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCC1CCN(CC1)Cc2cc(CN3CCN(CC3)c4ccncc4)cc(c2)c5cc(Cl)cc(Cl)c5 |
| SMILES | CACTVS | 3.385 | CC(=O)NCC1CCN(CC1)Cc2cc(CN3CCN(CC3)c4ccncc4)cc(c2)c5cc(Cl)cc(Cl)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)NCC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCN(CC4)c5ccncc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NCC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCN(CC4)c5ccncc5 |
