C109H126F7N17O13S2 — CID 158412645
N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(2-fluoroethylsulfamoyl)benzamide;N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(2-hydroxypropylsulfamoyl)benzamide;N-[6-(hydroxymethyl)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 158412645) has the molecular formula C109H126F7N17O13S2 and a molecular weight of 2079.43 g/mol. Its IUPAC name is N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(2-fluoroethylsulfamoyl)benzamide;N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(2-hydroxypropylsulfamoyl)benzamide;N-[6-(hydroxymethyl)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
| Compound Name | N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(2-fluoroethylsulfamoyl)benzamide;N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(2-hydroxypropylsulfamoyl)benzamide;N-[6-(hydroxymethyl)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide |
|---|---|
| PubChem CID | 158412645 |
| Molecular Formula | C109H126F7N17O13S2 |
| Molecular Weight | 2079.43 g/mol |
| Exact Mass | 2077.91 |
| IUPAC Name | N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(2-fluoroethylsulfamoyl)benzamide;N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(2-hydroxypropylsulfamoyl)benzamide;N-[6-(hydroxymethyl)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide |
| SMILES | CC(O)CNS(=O)(=O)c1cccc(C(=O)Nc2nc3cc(CN4CCCCC4)ccc3n2C2CCCCC2)c1.O=C(Nc1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2C1CCC(CO)CC1)c1ccccc1.O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1C1CCCCC1)c1cccc(S(=O)(=O)NCCF)c1.O=C(Nc1nc2ccc(CO)cc2n1C1CCC(CO)CC1)c1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C29H27F3N4O3.C29H39N5O4S.C28H36FN5O3S.C23H24F3N3O3/c30-29(31,32)21-8-4-7-20(15-21)27(39)35-28-34-24-16-22(33-26(38)19-5-2-1-3-6-19)11-14-25(24)36(28)23-12-9-18(17-37)10-13-23;1-21(35)19-30-39(37,38)25-12-8-9-23(18-25)28(36)32-29-31-26-17-22(20-33-15-6-3-7-16-33)13-14-27(26)34(29)24-10-4-2-5-11-24;29-14-15-30-38(36,37)24-11-7-8-22(19-24)27(35)32-28-31-25-18-21(20-33-16-5-2-6-17-33)12-13-26(25)34(28)23-9-3-1-4-10-23;24-23(25,26)17-3-1-2-16(11-17)21(32)28-22-27-19-9-6-15(13-31)10-20(19)29(22)18-7-4-14(12-30)5-8-18/h1-8,11,14-16,18,23,37H,9-10,12-13,17H2,(H,33,38)(H,34,35,39);8-9,12-14,17-18,21,24,30,35H,2-7,10-11,15-16,19-20H2,1H3,(H,31,32,36);7-8,11-13,18-19,23,30H,1-6,9-10,14-17,20H2,(H,31,32,35);1-3,6,9-11,14,18,30-31H,4-5,7-8,12-13H2,(H,27,28,32) |
| InChIKey | GZMQLVOTISSXBQ-UHFFFAOYSA-N |
| XLogP | 20.27 |
| TPSA | 396.52 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 148 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2079.43 |
| LogP ≤ 5 | 20.27 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 23 |