C111H112F12N26O13S4 — CID 158475160
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(azetidin-1-ylmethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 158475160) has the molecular formula C111H112F12N26O13S4 and a molecular weight of 2374.53 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(azetidin-1-ylmethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.
| Compound Name | 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(azetidin-1-ylmethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate |
|---|---|
| PubChem CID | 158475160 |
| Molecular Formula | C111H112F12N26O13S4 |
| Molecular Weight | 2374.53 g/mol |
| Exact Mass | 2372.76 |
| IUPAC Name | 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(azetidin-1-ylmethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate |
| SMILES | COC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CCC(C)C)c4OC)ccc3C)nn2)s1.COc1c(CCC(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc1C(F)(F)F.COc1c(CN2CCC2)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc1C(F)(F)F.COc1c(CN2CCCC2)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc1C(F)(F)F |
| InChI | InChI=1S/C28H28F3N7O3S.C28H29F3N6O4S.C28H29F3N6O3S.C27H26F3N7O3S/c1-16-6-7-18(11-23(16)38-15-22(35-36-38)24-13-32-27(42-24)33-17(2)39)26(40)34-20-10-19(14-37-8-4-5-9-37)25(41-3)21(12-20)28(29,30)31;1-15(2)6-8-17-10-19(28(29,30)31)12-20(24(17)40-4)33-25(38)18-9-7-16(3)22(11-18)37-14-21(35-36-37)23-13-32-26(42-23)34-27(39)41-5;1-15(2)6-8-18-10-20(12-21(25(18)40-5)28(29,30)31)34-26(39)19-9-7-16(3)23(11-19)37-14-22(35-36-37)24-13-32-27(41-24)33-17(4)38;1-15-5-6-17(10-22(15)37-14-21(34-35-37)23-12-31-26(41-23)32-16(2)38)25(39)33-19-9-18(13-36-7-4-8-36)24(40-3)20(11-19)27(28,29)30/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,34,40)(H,32,33,39);7,9-15H,6,8H2,1-5H3,(H,33,38)(H,32,34,39);7,9-15H,6,8H2,1-5H3,(H,34,39)(H,32,33,38);5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,33,39)(H,31,32,38) |
| InChIKey | HGVOVAMKMMEXPO-UHFFFAOYSA-N |
| XLogP | 23.95 |
| TPSA | 459.83 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 166 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2374.53 |
| LogP ≤ 5 | 23.95 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 35 |