C96H80Cl8N22O10 — CID 157488300
tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(imidazol-1-ylmethyl)benzoyl]amino]benzamide;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(triazol-1-ylmethyl)benzoyl]amino]benzamide;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1,2,4-triazol-4-ylmethyl)benzoyl]amino]benzamide (PubChem CID 157488300) has the molecular formula C96H80Cl8N22O10 and a molecular weight of 1985.46 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(imidazol-1-ylmethyl)benzoyl]amino]benzamide;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(triazol-1-ylmethyl)benzoyl]amino]benzamide;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1,2,4-triazol-4-ylmethyl)benzoyl]amino]benzamide.
| Compound Name | tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(imidazol-1-ylmethyl)benzoyl]amino]benzamide;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(triazol-1-ylmethyl)benzoyl]amino]benzamide;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1,2,4-triazol-4-ylmethyl)benzoyl]amino]benzamide |
|---|---|
| PubChem CID | 157488300 |
| Molecular Formula | C96H80Cl8N22O10 |
| Molecular Weight | 1985.46 g/mol |
| Exact Mass | 1980.39 |
| IUPAC Name | tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(imidazol-1-ylmethyl)benzoyl]amino]benzamide;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(triazol-1-ylmethyl)benzoyl]amino]benzamide;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1,2,4-triazol-4-ylmethyl)benzoyl]amino]benzamide |
| SMILES | CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1.O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(Cn2ccnc2)cc1.O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(Cn2ccnn2)cc1.O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(Cn2cnnc2)cc1 |
| InChI | InChI=1S/C29H31Cl2N5O4.C23H17Cl2N5O2.2C22H16Cl2N6O2/c1-29(2,3)40-28(39)36-14-12-35(13-15-36)18-19-4-6-20(7-5-19)26(37)33-24-10-8-21(30)16-23(24)27(38)34-25-11-9-22(31)17-32-25;24-17-5-7-20(19(11-17)23(32)29-21-8-6-18(25)12-27-21)28-22(31)16-3-1-15(2-4-16)13-30-10-9-26-14-30;23-16-5-7-19(18(9-16)22(32)29-20-8-6-17(24)10-25-20)28-21(31)15-3-1-14(2-4-15)11-30-12-26-27-13-30;23-16-5-7-19(18(11-16)22(32)28-20-8-6-17(24)12-25-20)27-21(31)15-3-1-14(2-4-15)13-30-10-9-26-29-30/h4-11,16-17H,12-15,18H2,1-3H3,(H,33,37)(H,32,34,38);1-12,14H,13H2,(H,28,31)(H,27,29,32);1-10,12-13H,11H2,(H,28,31)(H,25,29,32);1-12H,13H2,(H,27,31)(H,25,28,32) |
| InChIKey | BWYXHBAIZXJMPR-UHFFFAOYSA-N |
| XLogP | 20.15 |
| TPSA | 396.38 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 136 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1985.46 |
| LogP ≤ 5 | 20.15 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 23 |