C94H85Cl4F3N18O6 — CID 161124043
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2,6-dimethylmorpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide (PubChem CID 161124043) has the molecular formula C94H85Cl4F3N18O6 and a molecular weight of 1761.64 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2,6-dimethylmorpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide.
| Compound Name | N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2,6-dimethylmorpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide |
|---|---|
| PubChem CID | 161124043 |
| Molecular Formula | C94H85Cl4F3N18O6 |
| Molecular Weight | 1761.64 g/mol |
| Exact Mass | 1758.56 |
| IUPAC Name | N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2,6-dimethylmorpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide |
| SMILES | N/C(=N\CC(F)(F)F)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.N/C(=N\CC1CCCO1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.N/C(=N\CCc1cnc[nH]1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1)N1CC(C)OC(C)C1 |
| InChI | InChI=1S/C25H25ClN4O2.C24H21ClN6O.C24H23ClN4O2.C21H16ClF3N4O/c1-16-14-30(15-17(2)32-16)24(27)18-6-8-19(9-7-18)25(31)29-20-10-11-22(26)21(13-20)23-5-3-4-12-28-23;25-21-9-8-18(13-20(21)22-3-1-2-11-28-22)31-24(32)17-6-4-16(5-7-17)23(26)29-12-10-19-14-27-15-30-19;25-21-11-10-18(14-20(21)22-5-1-2-12-27-22)29-24(30)17-8-6-16(7-9-17)23(26)28-15-19-4-3-13-31-19;22-17-9-8-15(11-16(17)18-3-1-2-10-27-18)29-20(30)14-6-4-13(5-7-14)19(26)28-12-21(23,24)25/h3-13,16-17,27H,14-15H2,1-2H3,(H,29,31);1-9,11,13-15H,10,12H2,(H2,26,29)(H,27,30)(H,31,32);1-2,5-12,14,19H,3-4,13,15H2,(H2,26,28)(H,29,30);1-11H,12H2,(H2,26,28)(H,29,30)/b27-24-;;; |
| InChIKey | ULHZMLZYJYNZRY-SFSZIWBTSA-N |
| XLogP | 18.87 |
| TPSA | 357.33 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 125 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1761.64 |
| LogP ≤ 5 | 18.87 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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