1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid

C85H77BF8N10O10 — CID 161064513

IUPAC1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid
SMILESCN(c1cccnc1)c1cc2cc(B(O)O)c(C(F)(F)F)cc2n1-c1ccc(F)cc1.Cc1cc(C)c(-c2cc3cc(C(=O)O)ccc3n2-c2ccc(F)cc2)c(C)c1.O=C(O)c1cc2nc(N3CCOCC3)n(C3CCCCC3)c2cc1C(F)(F)F.O=C(O)c1ccc2c(c1)nc(N1CCCCC1)n2-c1cc2ccccc2o1
InChIInChI=1S/C24H20FNO2.C21H16BF4N3O2.C21H19N3O3.C19H22F3N3O3/c1-14-10-15(2)23(16(3)11-14)22-13-18-12-17(24(27)28)4-9-21(18)26(22)20-7-5-19(25)6-8-20;1-28(16-3-2-8-27-12-16)20-10-13-9-18(22(30)31)17(21(24,25)26)11-19(13)29(20)15-6-4-14(23)5-7-15;25-20(26)15-8-9-17-16(12-15)22-21(23-10-4-1-5-11-23)24(17)19-13-14-6-2-3-7-18(14)27-19;20-19(21,22)14-11-16-15(10-13(14)17(26)27)23-18(24-6-8-28-9-7-24)25(16)12-4-2-1-3-5-12/h4-13H,1-3H3,(H,27,28);2-12,30-31H,1H3;2-3,6-9,12-13H,1,4-5,10-11H2,(H,25,26);10-12H,1-9H2,(H,26,27)
InChIKeyUDVLOVOHFUWHMR-UHFFFAOYSA-N
MW1561.41 g/mol
LogP18.25
Rot. Bonds13

About 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid

1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid (PubChem CID 161064513) has the molecular formula C85H77BF8N10O10 and a molecular weight of 1561.41 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid
PubChem CID161064513
Molecular FormulaC85H77BF8N10O10
Molecular Weight1561.41 g/mol
Exact Mass1560.58
IUPAC Name1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid
SMILESCN(c1cccnc1)c1cc2cc(B(O)O)c(C(F)(F)F)cc2n1-c1ccc(F)cc1.Cc1cc(C)c(-c2cc3cc(C(=O)O)ccc3n2-c2ccc(F)cc2)c(C)c1.O=C(O)c1cc2nc(N3CCOCC3)n(C3CCCCC3)c2cc1C(F)(F)F.O=C(O)c1ccc2c(c1)nc(N1CCCCC1)n2-c1cc2ccccc2o1
InChIInChI=1S/C24H20FNO2.C21H16BF4N3O2.C21H19N3O3.C19H22F3N3O3/c1-14-10-15(2)23(16(3)11-14)22-13-18-12-17(24(27)28)4-9-21(18)26(22)20-7-5-19(25)6-8-20;1-28(16-3-2-8-27-12-16)20-10-13-9-18(22(30)31)17(21(24,25)26)11-19(13)29(20)15-6-4-14(23)5-7-15;25-20(26)15-8-9-17-16(12-15)22-21(23-10-4-1-5-11-23)24(17)19-13-14-6-2-3-7-18(14)27-19;20-19(21,22)14-11-16-15(10-13(14)17(26)27)23-18(24-6-8-28-9-7-24)25(16)12-4-2-1-3-5-12/h4-13H,1-3H3,(H,27,28);2-12,30-31H,1H3;2-3,6-9,12-13H,1,4-5,10-11H2,(H,25,26);10-12H,1-9H2,(H,26,27)
InChIKeyUDVLOVOHFUWHMR-UHFFFAOYSA-N
XLogP18.25
TPSA242.84 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001561.41
LogP ≤ 518.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid (CID 161064513) is 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid is CN(c1cccnc1)c1cc2cc(B(O)O)c(C(F)(F)F)cc2n1-c1ccc(F)cc1.Cc1cc(C)c(-c2cc3cc(C(=O)O)ccc3n2-c2ccc(F)cc2)c(C)c1.O=C(O)c1cc2nc(N3CCOCC3)n(C3CCCCC3)c2cc1C(F)(F)F.O=C(O)c1ccc2c(c1)nc(N1CCCCC1)n2-c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid?
The InChIKey is UDVLOVOHFUWHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO2.C21H16BF4N3O2.C21H19N3O3.C19H22F3N3O3/c1-14-10-15(2)23(16(3)11-14)22-13-18-12-17(24(27)28)4-9-21(18)26(22)20-7-5-19(25)6-8-20;1-28(16-3-2-8-27-12-16)20-10-13-9-18(22(30)31)17(21(24,25)26)11-19(13)29(20)15-6-4-14(23)5-7-15;25-20(26)15-8-9-17-16(12-15)22-21(23-10-4-1-5-11-23)24(17)19-13-14-6-2-3-7-18(14)27-19;20-19(21,22)14-11-16-15(10-13(14)17(26)27)23-18(24-6-8-28-9-7-24)25(16)12-4-2-1-3-5-12/h4-13H,1-3H3,(H,27,28);2-12,30-31H,1H3;2-3,6-9,12-13H,1,4-5,10-11H2,(H,25,26);10-12H,1-9H2,(H,26,27).
What are the key properties of 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid?
1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid has a molecular weight of 1561.41 g/mol, XLogP of 18.25, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)indole-5-carboxylic acid is sourced from PubChem (CID 161064513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).