C111H129F6N19O11 — CID 157377364
N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[4-(hydroxymethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-[2-(methylamino)ethyl]cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 157377364) has the molecular formula C111H129F6N19O11 and a molecular weight of 2019.36 g/mol. Its IUPAC name is N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[4-(hydroxymethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-[2-(methylamino)ethyl]cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
| Compound Name | N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[4-(hydroxymethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-[2-(methylamino)ethyl]cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 157377364 |
| Molecular Formula | C111H129F6N19O11 |
| Molecular Weight | 2019.36 g/mol |
| Exact Mass | 2018.00 |
| IUPAC Name | N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[4-(hydroxymethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-[2-(methylamino)ethyl]cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide |
| SMILES | CNCCC1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CCCCC4)ccc32)CC1.O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccc(CO)cc1)c1cccc([N+](=O)[O-])c1.O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1C1CCC(CO)CC1)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1C1CCC(O)CC1)c1cccc([N+](=O)[O-])c1 |
| InChI | InChI=1S/C30H38F3N5O.C28H33F3N4O2.C27H27N5O4.C26H31N5O4/c1-34-15-14-21-8-11-25(12-9-21)38-27-13-10-22(20-37-16-3-2-4-17-37)18-26(27)35-29(38)36-28(39)23-6-5-7-24(19-23)30(31,32)33;29-28(30,31)22-6-4-5-21(16-22)26(37)33-27-32-24-15-20(17-34-13-2-1-3-14-34)9-12-25(24)35(27)23-10-7-19(18-36)8-11-23;33-18-19-7-10-22(11-8-19)31-25-12-9-20(17-30-13-2-1-3-14-30)15-24(25)28-27(31)29-26(34)21-5-4-6-23(16-21)32(35)36;32-22-10-8-20(9-11-22)30-24-12-7-18(17-29-13-2-1-3-14-29)15-23(24)27-26(30)28-25(33)19-5-4-6-21(16-19)31(34)35/h5-7,10,13,18-19,21,25,34H,2-4,8-9,11-12,14-17,20H2,1H3,(H,35,36,39);4-6,9,12,15-16,19,23,36H,1-3,7-8,10-11,13-14,17-18H2,(H,32,33,37);4-12,15-16,33H,1-3,13-14,17-18H2,(H,28,29,34);4-7,12,15-16,20,22,32H,1-3,8-11,13-14,17H2,(H,27,28,33) |
| InChIKey | BKLZQPSQKSTMBS-UHFFFAOYSA-N |
| XLogP | 21.97 |
| TPSA | 359.64 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 147 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2019.36 |
| LogP ≤ 5 | 21.97 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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