C92H98Cl4F6N20O12S4 — CID 90762826
2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide;2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide;2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide;2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide (PubChem CID 90762826) has the molecular formula C92H98Cl4F6N20O12S4 and a molecular weight of 2059.99 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide;2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide;2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide;2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide.
| Compound Name | 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide;2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide;2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide;2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide |
|---|---|
| PubChem CID | 90762826 |
| Molecular Formula | C92H98Cl4F6N20O12S4 |
| Molecular Weight | 2059.99 g/mol |
| Exact Mass | 2056.52 |
| IUPAC Name | 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide;2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide;2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide;2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide |
| SMILES | Cc1cc(Cl)c(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1F.Cc1ccc(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cn(C)cn3)CC2)c(Cl)c1.Cc1ccc(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cnn(C)c3)CC2)c(Cl)c1.Cc1ccc(F)c(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1Cl |
| InChI | InChI=1S/2C23H24ClF2N5O3S.2C23H25ClFN5O3S/c1-15-10-17(24)16(11-19(15)26)22(32)28-13-23(21-18(25)4-3-7-27-21)5-8-31(9-6-23)35(33,34)20-12-30(2)14-29-20;1-15-5-6-16(25)19(20(15)24)22(32)28-13-23(21-17(26)4-3-9-27-21)7-10-31(11-8-23)35(33,34)18-12-30(2)14-29-18;1-16-5-6-18(19(24)12-16)22(31)27-15-23(21-20(25)4-3-9-26-21)7-10-30(11-8-23)34(32,33)17-13-28-29(2)14-17;1-16-5-6-17(18(24)12-16)22(31)27-14-23(21-19(25)4-3-9-26-21)7-10-30(11-8-23)34(32,33)20-13-29(2)15-28-20/h3-4,7,10-12,14H,5-6,8-9,13H2,1-2H3,(H,28,32);3-6,9,12,14H,7-8,10-11,13H2,1-2H3,(H,28,32);3-6,9,12-14H,7-8,10-11,15H2,1-2H3,(H,27,31);3-6,9,12-13,15H,7-8,10-11,14H2,1-2H3,(H,27,31) |
| InChIKey | ZSDCWVVLNXDHIO-UHFFFAOYSA-N |
| XLogP | 12.55 |
| TPSA | 388.76 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 138 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2059.99 |
| LogP ≤ 5 | 12.55 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 24 |