2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile

C117H112BrF3N10O12S4 — CID 167623219

About 2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile

2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile (PubChem CID 167623219) has the molecular formula C117H112BrF3N10O12S4 and a molecular weight of 2115.41 g/mol. Its IUPAC name is 2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile
• PubChem CID: 167623219
• Molecular Formula: C117H112BrF3N10O12S4
• Molecular Weight: 2115.41 g/mol
• Exact Mass: 2112.65
• IUPAC Name: 2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile
• SMILES: CCC(=O)c1ccc2c(c1)nc(-c1ccc(C#N)cc1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1cccc(F)c1O)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C=O)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(Br)s2)C1.CNC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)OC(F)(F)O3)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C30H29N3O2S.C29H27BrN2O3S.C29H27F2N3O4S.C29H29FN2O3S/c1-3-27(34)23-12-13-26-25(17-23)32-30(22-10-8-20(18-31)9-11-22)33(26)24-6-4-5-21(15-24)16-28(35)29-14-7-19(2)36-29;1-2-25(34)19-10-11-24-23(16-19)31-29(22-9-4-3-7-20(22)17-33)32(24)21-8-5-6-18(14-21)15-26(35)27-12-13-28(30)36-27;1-16-6-11-26(39-16)23(35)13-17-4-3-5-20(12-17)34-22-9-7-19(28(36)32-2)14-21(22)33-27(34)18-8-10-24-25(15-18)38-29(30,31)37-24;1-3-25(33)19-11-12-24-23(16-19)31-29(21-8-5-9-22(30)28(21)35)32(24)20-7-4-6-18(14-20)15-26(34)27-13-10-17(2)36-27/h7-14,17,21,24H,3-6,15-16H2,1-2H3;3-4,7,9-13,16-18,21H,2,5-6,8,14-15H2,1H3;6-11,14-15,17,20H,3-5,12-13H2,1-2H3,(H,32,36);5,8-13,16,18,20,35H,3-4,6-7,14-15H2,1-2H3/t21-,24+;18-,21+;17-,20+;18-,20+/m1111/s1
• InChIKey: MSQNWKSNYDMVKP-ALPDNPOOSA-N
• XLogP: 29.75
• TPSA: 299.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2115.41
LogP ≤ 5	29.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile?

The IUPAC name of 2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile (CID 167623219) is 2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile.

What is the SMILES notation for 2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile?

The canonical SMILES for 2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile is CCC(=O)c1ccc2c(c1)nc(-c1ccc(C#N)cc1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1cccc(F)c1O)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C=O)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(Br)s2)C1.CNC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)OC(F)(F)O3)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile?

The InChIKey is MSQNWKSNYDMVKP-ALPDNPOOSA-N. The full InChI is InChI=1S/C30H29N3O2S.C29H27BrN2O3S.C29H27F2N3O4S.C29H29FN2O3S/c1-3-27(34)23-12-13-26-25(17-23)32-30(22-10-8-20(18-31)9-11-22)33(26)24-6-4-5-21(15-24)16-28(35)29-14-7-19(2)36-29;1-2-25(34)19-10-11-24-23(16-19)31-29(22-9-4-3-7-20(22)17-33)32(24)21-8-5-6-18(14-21)15-26(35)27-12-13-28(30)36-27;1-16-6-11-26(39-16)23(35)13-17-4-3-5-20(12-17)34-22-9-7-19(28(36)32-2)14-21(22)33-27(34)18-8-10-24-25(15-18)38-29(30,31)37-24;1-3-25(33)19-11-12-24-23(16-19)31-29(21-8-5-9-22(30)28(21)35)32(24)20-7-4-6-18(14-20)15-26(34)27-13-10-17(2)36-27/h7-14,17,21,24H,3-6,15-16H2,1-2H3;3-4,7,9-13,16-18,21H,2,5-6,8,14-15H2,1H3;6-11,14-15,17,20H,3-5,12-13H2,1-2H3,(H,32,36);5,8-13,16,18,20,35H,3-4,6-7,14-15H2,1-2H3/t21-,24+;18-,21+;17-,20+;18-,20+/m1111/s1.

What are the key properties of 2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile?

2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile has a molecular weight of 2115.41 g/mol, XLogP of 29.75, 28 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(1S,3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzaldehyde;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide;1-[2-(3-fluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;4-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile is sourced from PubChem (CID 167623219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).