1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide

C139H130F10N14O12S6 — CID 167534694

About 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide

1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide (PubChem CID 167534694) has the molecular formula C139H130F10N14O12S6 and a molecular weight of 2571.04 g/mol. Its IUPAC name is 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide
• PubChem CID: 167534694
• Molecular Formula: C139H130F10N14O12S6
• Molecular Weight: 2571.04 g/mol
• Exact Mass: 2568.82
• IUPAC Name: 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide
• SMILES: C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4c(F)ccc(F)c4O)nc4cc(C(=O)CC)c(F)cc43)C2)s1.CCC(=O)c1cc2nc(-c3c(F)ccc(F)c3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3sccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1ccc2c(c1)nc(-c1cccc(F)c1)n2C1CCCN(C(=O)Nc2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1cccc(F)c1)n2C1CCCN(C(=O)Nc2cccs2)C1
• InChI: InChI=1S/C30H25F3N2O3S.C29H27F3N2O3S.C27H26F2N2O2S2.C27H27FN4O2S.C26H25FN4O2S/c1-3-18-8-11-27(39-18)26(37)13-16-6-5-7-17(12-16)35-24-15-22(33)19(25(36)4-2)14-23(24)34-30(35)28-20(31)9-10-21(32)29(28)38;1-3-24(35)18-13-22-23(14-21(18)32)34(29(33-22)27-19(30)8-9-20(31)28(27)37)17-6-4-5-16(11-17)12-25(36)26-10-7-15(2)38-26;1-3-23(32)18-13-21-22(14-20(18)29)31(27(30-21)26-19(28)9-10-34-26)17-6-4-5-16(11-17)12-24(33)25-8-7-15(2)35-25;1-3-24(33)18-10-11-23-22(15-18)29-26(19-6-4-7-20(28)14-19)32(23)21-8-5-13-31(16-21)27(34)30-25-12-9-17(2)35-25;1-2-23(32)17-10-11-22-21(15-17)28-25(18-6-3-7-19(27)14-18)31(22)20-8-4-12-30(16-20)26(33)29-24-9-5-13-34-24/h1,8-11,14-17,38H,4-7,12-13H2,2H3;7-10,13-14,16-17,37H,3-6,11-12H2,1-2H3;7-10,13-14,16-17H,3-6,11-12H2,1-2H3;4,6-7,9-12,14-15,21H,3,5,8,13,16H2,1-2H3,(H,30,34);3,5-7,9-11,13-15,20H,2,4,8,12,16H2,1H3,(H,29,33)/t3*16-,17+;;/m111../s1
• InChIKey: AKNHXSTXKKBXRO-WLMKMYJQSA-N
• XLogP: 36.31
• TPSA: 330.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2571.04
LogP ≤ 5	36.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide?

The IUPAC name of 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide (CID 167534694) is 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide.

What is the SMILES notation for 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide?

The canonical SMILES for 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4c(F)ccc(F)c4O)nc4cc(C(=O)CC)c(F)cc43)C2)s1.CCC(=O)c1cc2nc(-c3c(F)ccc(F)c3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3sccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1ccc2c(c1)nc(-c1cccc(F)c1)n2C1CCCN(C(=O)Nc2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1cccc(F)c1)n2C1CCCN(C(=O)Nc2cccs2)C1.

What is the InChIKey of 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide?

The InChIKey is AKNHXSTXKKBXRO-WLMKMYJQSA-N. The full InChI is InChI=1S/C30H25F3N2O3S.C29H27F3N2O3S.C27H26F2N2O2S2.C27H27FN4O2S.C26H25FN4O2S/c1-3-18-8-11-27(39-18)26(37)13-16-6-5-7-17(12-16)35-24-15-22(33)19(25(36)4-2)14-23(24)34-30(35)28-20(31)9-10-21(32)29(28)38;1-3-24(35)18-13-22-23(14-21(18)32)34(29(33-22)27-19(30)8-9-20(31)28(27)37)17-6-4-5-16(11-17)12-25(36)26-10-7-15(2)38-26;1-3-23(32)18-13-21-22(14-20(18)29)31(27(30-21)26-19(28)9-10-34-26)17-6-4-5-16(11-17)12-24(33)25-8-7-15(2)35-25;1-3-24(33)18-10-11-23-22(15-18)29-26(19-6-4-7-20(28)14-19)32(23)21-8-5-13-31(16-21)27(34)30-25-12-9-17(2)35-25;1-2-23(32)17-10-11-22-21(15-17)28-25(18-6-3-7-19(27)14-18)31(22)20-8-4-12-30(16-20)26(33)29-24-9-5-13-34-24/h1,8-11,14-17,38H,4-7,12-13H2,2H3;7-10,13-14,16-17,37H,3-6,11-12H2,1-2H3;7-10,13-14,16-17H,3-6,11-12H2,1-2H3;4,6-7,9-12,14-15,21H,3,5,8,13,16H2,1-2H3,(H,30,34);3,5-7,9-11,13-15,20H,2,4,8,12,16H2,1H3,(H,29,33)/t3*16-,17+;;/m111../s1.

What are the key properties of 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide?

1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide has a molecular weight of 2571.04 g/mol, XLogP of 36.31, 31 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one;1-[2-(3,6-difluoro-2-hydroxyphenyl)-6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-(5-methylthiophen-2-yl)piperidine-1-carboxamide;3-[2-(3-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-thiophen-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 167534694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).