C102H98F21N35O13S — CID 158288916
1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide;1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide;N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 158288916) has the molecular formula C102H98F21N35O13S and a molecular weight of 2453.16 g/mol. Its IUPAC name is 1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide;1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide;N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
| Compound Name | 1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide;1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide;N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide |
|---|---|
| PubChem CID | 158288916 |
| Molecular Formula | C102H98F21N35O13S |
| Molecular Weight | 2453.16 g/mol |
| Exact Mass | 2451.75 |
| IUPAC Name | 1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide;1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide;N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide |
| SMILES | CC(F)(F)Oc1cccc(CNC(=O)c2cn(CC(F)CCn3cc(C(=O)NCc4cc(C(F)(F)F)ccn4)nn3)nn2)c1.CC(F)(F)Oc1cccc(CNC(=O)c2cn(CC(F)CCn3cc(C(=O)NCc4ncccc4F)nn3)nn2)c1.CC(F)(F)Oc1cccc(CNC(=O)c2cn(CCC(F)Cn3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)nn3)nn2)n1.Cc1ccc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)s2)cn1 |
| InChI | InChI=1S/C26H24F7N9O4.C26H25F6N9O3.C25H25F4N9O3.C25H24F4N8O3S/c1-25(29,30)46-22-4-2-3-17(36-22)11-35-24(44)20-13-41(39-37-20)8-7-16(27)12-42-14-21(38-40-42)23(43)34-10-15-9-18(5-6-19(15)28)45-26(31,32)33;1-25(28,29)44-20-4-2-3-16(9-20)11-34-23(42)22-15-41(39-37-22)13-18(27)6-8-40-14-21(36-38-40)24(43)35-12-19-10-17(5-7-33-19)26(30,31)32;1-25(28,29)41-18-5-2-4-16(10-18)11-31-23(39)22-15-38(36-34-22)13-17(26)7-9-37-14-21(33-35-37)24(40)32-12-20-19(27)6-3-8-30-20;1-15-5-6-17(11-30-15)12-32-23(39)24-35-34-21(41-24)8-7-18(26)13-37-14-20(33-36-37)22(38)31-10-16-3-2-4-19(9-16)40-25(27,28)29/h2-6,9,13-14,16H,7-8,10-12H2,1H3,(H,34,43)(H,35,44);2-5,7,9-10,14-15,18H,6,8,11-13H2,1H3,(H,34,42)(H,35,43);2-6,8,10,14-15,17H,7,9,11-13H2,1H3,(H,31,39)(H,32,40);2-6,9,11,14,18H,7-8,10,12-13H2,1H3,(H,31,38)(H,32,39) |
| InChIKey | GLCUJHPJFBGHPH-UHFFFAOYSA-N |
| XLogP | 13.39 |
| TPSA | 571.26 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 172 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2453.16 |
| LogP ≤ 5 | 13.39 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 41 |