C130H123F29N42O18 — CID 159180537
N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(5-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 159180537) has the molecular formula C130H123F29N42O18 and a molecular weight of 3112.63 g/mol. Its IUPAC name is N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(5-methyl-2-pyridinyl)methyl]triazole-4-carboxamide.
| Compound Name | N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(5-methyl-2-pyridinyl)methyl]triazole-4-carboxamide |
|---|---|
| PubChem CID | 159180537 |
| Molecular Formula | C130H123F29N42O18 |
| Molecular Weight | 3112.63 g/mol |
| Exact Mass | 3110.95 |
| IUPAC Name | N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(5-methyl-2-pyridinyl)methyl]triazole-4-carboxamide |
| SMILES | CC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CCCCn3cc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)nn3)nn2)c1.CC(F)(F)Oc1cccc(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)nn3)nn2)c1.CC(F)(F)Oc1cccc(CNC(=O)c2cn(CCCCn3cc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)nn3)nn2)c1.Cc1ccc(CNC(=O)c2cn(CCCCn3cc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)nn3)nn2)nc1.O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1cn(CCCCn2cc(C(=O)NCc3ncccc3F)nn2)nn1 |
| InChI | InChI=1S/2C27H25F7N8O4.C27H26F6N8O4.C25H25F4N9O3.C24H22F5N9O3/c1-26(30,31)45-18-4-7-21(29)17(11-18)13-35-25(44)22-14-41(39-37-22)8-2-3-9-42-15-23(38-40-42)36-24(43)12-16-10-19(5-6-20(16)28)46-27(32,33)34;1-26(30,31)45-19-4-2-3-16(9-19)12-35-25(44)22-14-41(39-37-22)8-7-18(28)13-42-15-23(38-40-42)36-24(43)11-17-10-20(5-6-21(17)29)46-27(32,33)34;1-26(29,30)44-19-6-4-5-17(11-19)14-34-25(43)22-15-40(38-36-22)9-2-3-10-41-16-23(37-39-41)35-24(42)13-18-12-20(7-8-21(18)28)45-27(31,32)33;1-16-4-5-18(30-12-16)13-31-24(40)21-14-37(35-33-21)8-2-3-9-38-15-22(34-36-38)32-23(39)11-17-10-19(6-7-20(17)26)41-25(27,28)29;25-17-6-5-16(41-24(27,28)29)10-15(17)11-22(39)32-21-14-38(36-34-21)9-2-1-8-37-13-20(33-35-37)23(40)31-12-19-18(26)4-3-7-30-19/h4-7,10-11,14-15H,2-3,8-9,12-13H2,1H3,(H,35,44)(H,36,43);2-6,9-10,14-15,18H,7-8,11-13H2,1H3,(H,35,44)(H,36,43);4-8,11-12,15-16H,2-3,9-10,13-14H2,1H3,(H,34,43)(H,35,42);4-7,10,12,14-15H,2-3,8-9,11,13H2,1H3,(H,31,40)(H,32,39);3-7,10,13-14H,1-2,8-9,11-12H2,(H,31,40)(H,32,39) |
| InChIKey | KMVGCZSGUCXJOS-UHFFFAOYSA-N |
| XLogP | 19.79 |
| TPSA | 697.72 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 219 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3112.63 |
| LogP ≤ 5 | 19.79 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|