C164H178F18N46O8 — CID 158594427
N-[4-[[2-aminoethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-(azetidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 158594427) has the molecular formula C164H178F18N46O8 and a molecular weight of 3263.51 g/mol. Its IUPAC name is N-[4-[[2-aminoethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-(azetidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide.
| Compound Name | N-[4-[[2-aminoethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-(azetidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide |
|---|---|
| PubChem CID | 158594427 |
| Molecular Formula | C164H178F18N46O8 |
| Molecular Weight | 3263.51 g/mol |
| Exact Mass | 3261.46 |
| IUPAC Name | N-[4-[[2-aminoethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-(azetidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide |
| SMILES | CCCCNCc1ccc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Nc2ccc(CN(C)CCN)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2ccc(CN3CC(O)C3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2ccc(CN3CCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2ccc(CNCCN3CCCC3=O)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2ccc(CNCCN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1 |
| InChI | InChI=1S/C30H36F3N9O.C29H31F3N8O2.C27H30F3N7O.C26H29F3N8O.C26H26F3N7O2.C26H26F3N7O/c1-20-5-6-22(15-28(20)42-19-27(37-38-42)25-18-35-40(4)21(25)2)29(43)36-24-8-7-23(26(16-24)30(31,32)33)17-34-9-10-41-13-11-39(3)12-14-41;1-18-6-7-20(13-26(18)40-17-25(36-37-40)23-16-34-38(3)19(23)2)28(42)35-22-9-8-21(24(14-22)29(30,31)32)15-33-10-12-39-11-4-5-27(39)41;1-5-6-11-31-14-20-9-10-21(13-23(20)27(28,29)30)33-26(38)19-8-7-17(2)25(12-19)37-16-24(34-35-37)22-15-32-36(4)18(22)3;1-16-5-6-18(11-24(16)37-15-23(33-34-37)21-13-31-36(4)17(21)2)25(38)32-20-8-7-19(14-35(3)10-9-30)22(12-20)26(27,28)29;1-15-4-5-17(8-24(15)36-14-23(32-33-36)21-10-30-34(3)16(21)2)25(38)31-19-7-6-18(11-35-12-20(37)13-35)22(9-19)26(27,28)29;1-16-5-6-18(11-24(16)36-15-23(32-33-36)21-13-30-34(3)17(21)2)25(37)31-20-8-7-19(14-35-9-4-10-35)22(12-20)26(27,28)29/h5-8,15-16,18-19,34H,9-14,17H2,1-4H3,(H,36,43);6-9,13-14,16-17,33H,4-5,10-12,15H2,1-3H3,(H,35,42);7-10,12-13,15-16,31H,5-6,11,14H2,1-4H3,(H,33,38);5-8,11-13,15H,9-10,14,30H2,1-4H3,(H,32,38);4-10,14,20,37H,11-13H2,1-3H3,(H,31,38);5-8,11-13,15H,4,9-10,14H2,1-3H3,(H,31,37) |
| InChIKey | HUVQQUUGSISIAY-UHFFFAOYSA-N |
| XLogP | 26.05 |
| TPSA | 584.63 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 236 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3263.51 |
| LogP ≤ 5 | 26.05 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|