N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

C117H109ClF3N11O10S4 — CID 167597414

About N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167597414) has the molecular formula C117H109ClF3N11O10S4 and a molecular weight of 2049.94 g/mol. Its IUPAC name is N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• PubChem CID: 167597414
• Molecular Formula: C117H109ClF3N11O10S4
• Molecular Weight: 2049.94 g/mol
• Exact Mass: 2047.69
• IUPAC Name: N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• SMILES: C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4C#N)nc4cc(C(=O)CC)ccc43)C2)s1.C#Cc1ccc(C(=O)N[C@@H]2CCC[C@H](n3c(-c4cc(Cl)ccc4O)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1c(O)cccc1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccc(F)cc1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C30H26N4O2S.C29H26ClN3O3S.C29H28F2N2O2S.C29H29FN2O3S/c1-3-23-11-13-28(37-23)27(36)16-19-7-5-9-22(15-19)34-25-12-10-20(26(35)4-2)17-24(25)33-30(34)29-21(18-31)8-6-14-32-29;1-3-21-10-13-27(37-21)29(36)31-19-6-5-7-20(16-19)33-24-11-8-17(25(34)4-2)14-23(24)32-28(33)22-15-18(30)9-12-26(22)35;1-3-26(34)19-8-11-25-24(15-19)32-29(22-10-9-20(30)16-23(22)31)33(25)21-6-4-5-18(13-21)14-27(35)28-12-7-17(2)36-28;1-3-24(33)19-11-12-23-22(16-19)31-29(28-21(30)8-5-9-25(28)34)32(23)20-7-4-6-18(14-20)15-26(35)27-13-10-17(2)36-27/h1,6,8,10-14,17,19,22H,4-5,7,9,15-16H2,2H3;1,8-15,19-20,35H,4-7,16H2,2H3,(H,31,36);7-12,15-16,18,21H,3-6,13-14H2,1-2H3;5,8-13,16,18,20,34H,3-4,6-7,14-15H2,1-2H3/t19-,22+;19-,20+;18-,21+;18-,20+/m1111/s1
• InChIKey: JGOLZCKUOLHISM-WFJHFRGISA-N
• XLogP: 28.68
• TPSA: 297.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2049.94
LogP ≤ 5	28.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The IUPAC name of N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167597414) is N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

What is the SMILES notation for N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The canonical SMILES for N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4C#N)nc4cc(C(=O)CC)ccc43)C2)s1.C#Cc1ccc(C(=O)N[C@@H]2CCC[C@H](n3c(-c4cc(Cl)ccc4O)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1c(O)cccc1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccc(F)cc1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.

What is the InChIKey of N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The InChIKey is JGOLZCKUOLHISM-WFJHFRGISA-N. The full InChI is InChI=1S/C30H26N4O2S.C29H26ClN3O3S.C29H28F2N2O2S.C29H29FN2O3S/c1-3-23-11-13-28(37-23)27(36)16-19-7-5-9-22(15-19)34-25-12-10-20(26(35)4-2)17-24(25)33-30(34)29-21(18-31)8-6-14-32-29;1-3-21-10-13-27(37-21)29(36)31-19-6-5-7-20(16-19)33-24-11-8-17(25(34)4-2)14-23(24)32-28(33)22-15-18(30)9-12-26(22)35;1-3-26(34)19-8-11-25-24(15-19)32-29(22-10-9-20(30)16-23(22)31)33(25)21-6-4-5-18(13-21)14-27(35)28-12-7-17(2)36-28;1-3-24(33)19-11-12-23-22(16-19)31-29(28-21(30)8-5-9-25(28)34)32(23)20-7-4-6-18(14-20)15-26(35)27-13-10-17(2)36-27/h1,6,8,10-14,17,19,22H,4-5,7,9,15-16H2,2H3;1,8-15,19-20,35H,4-7,16H2,2H3,(H,31,36);7-12,15-16,18,21H,3-6,13-14H2,1-2H3;5,8-13,16,18,20,34H,3-4,6-7,14-15H2,1-2H3/t19-,22+;19-,20+;18-,21+;18-,20+/m1111/s1.

What are the key properties of N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 2049.94 g/mol, XLogP of 28.68, 27 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[2-(5-chloro-2-hydroxyphenyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-ethynylthiophene-2-carboxamide;1-[2-(2,4-difluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167597414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).