C166H184F18N46O8 — CID 158880820
N-[4-[(2-aminoethylamino)methyl]-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-[(2-hydroxyethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 158880820) has the molecular formula C166H184F18N46O8 and a molecular weight of 3293.58 g/mol. Its IUPAC name is N-[4-[(2-aminoethylamino)methyl]-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-[(2-hydroxyethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide.
| Compound Name | N-[4-[(2-aminoethylamino)methyl]-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-[(2-hydroxyethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide |
|---|---|
| PubChem CID | 158880820 |
| Molecular Formula | C166H184F18N46O8 |
| Molecular Weight | 3293.58 g/mol |
| Exact Mass | 3291.51 |
| IUPAC Name | N-[4-[(2-aminoethylamino)methyl]-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-[(2-hydroxyethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide |
| SMILES | Cc1ccc(C(=O)Nc2ccc(CN(C)C3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2ccc(CNCCN)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2ccc(CNCCN3CCCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2ccc(CNCCN3CCOCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2ccc(CNCCO)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1 |
| InChI | InChI=1S/C30H35F3N8O.C29H33F3N8O2.C29H33F3N8O.C28H30F3N7O.C25H27F3N8O.C25H26F3N7O2/c1-19-6-7-21(14-28(19)41-18-27(36-37-41)25-16-34-40(5)20(25)2)29(42)35-23-9-8-22(26(15-23)30(31,32)33)17-39(4)24-10-12-38(3)13-11-24;1-19-4-5-21(14-27(19)40-18-26(36-37-40)24-17-34-38(3)20(24)2)28(41)35-23-7-6-22(25(15-23)29(30,31)32)16-33-8-9-39-10-12-42-13-11-39;1-19-6-7-21(14-27(19)40-18-26(36-37-40)24-17-34-38(3)20(24)2)28(41)35-23-9-8-22(25(15-23)29(30,31)32)16-33-10-13-39-11-4-5-12-39;1-18-7-8-20(13-26(18)38-17-25(34-35-38)23-15-32-36(3)19(23)2)27(39)33-22-10-9-21(24(14-22)28(29,30)31)16-37-11-5-4-6-12-37;1-15-4-5-17(10-23(15)36-14-22(33-34-36)20-13-31-35(3)16(20)2)24(37)32-19-7-6-18(12-30-9-8-29)21(11-19)25(26,27)28;1-15-4-5-17(10-23(15)35-14-22(32-33-35)20-13-30-34(3)16(20)2)24(37)31-19-7-6-18(12-29-8-9-36)21(11-19)25(26,27)28/h6-9,14-16,18,24H,10-13,17H2,1-5H3,(H,35,42);4-7,14-15,17-18,33H,8-13,16H2,1-3H3,(H,35,41);6-9,14-15,17-18,33H,4-5,10-13,16H2,1-3H3,(H,35,41);7-10,13-15,17H,4-6,11-12,16H2,1-3H3,(H,33,39);4-7,10-11,13-14,30H,8-9,12,29H2,1-3H3,(H,32,37);4-7,10-11,13-14,29,36H,8-9,12H2,1-3H3,(H,31,37) |
| InChIKey | JCZVWLGFYBOTHO-UHFFFAOYSA-N |
| XLogP | 26.58 |
| TPSA | 585.58 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 238 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3293.58 |
| LogP ≤ 5 | 26.58 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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