1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

C173H175F3N16O13S6 — CID 167645578

About 1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167645578) has the molecular formula C173H175F3N16O13S6 and a molecular weight of 2935.80 g/mol. Its IUPAC name is 1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• PubChem CID: 167645578
• Molecular Formula: C173H175F3N16O13S6
• Molecular Weight: 2935.80 g/mol
• Exact Mass: 2933.18
• IUPAC Name: 1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• SMILES: C#Cc1ccccc1-c1nc2cc(C(=O)CC)ccc2n1[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1cc2nc(-c3ccccn3)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ccccn3)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1ccc2c(c1)nc(-c1ccc(C)cn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1cccc(F)c1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ncccc1O)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C31H30N2O2S.C29H29FN2O2S.C29H31N3O2S.2C28H28FN3O2S.C28H29N3O3S/c1-4-22-10-6-7-12-25(22)31-32-26-19-23(28(34)5-2)14-15-27(26)33(31)24-11-8-9-21(17-24)18-29(35)30-16-13-20(3)36-30;1-3-26(33)20-11-12-25-24(17-20)31-29(21-7-5-8-22(30)16-21)32(25)23-9-4-6-19(14-23)15-27(34)28-13-10-18(2)35-28;1-4-26(33)21-10-12-25-24(16-21)31-29(23-11-8-18(2)17-30-23)32(25)22-7-5-6-20(14-22)15-27(34)28-13-9-19(3)35-28;2*1-3-25(33)20-15-23-24(16-21(20)29)32(28(31-23)22-9-4-5-12-30-22)19-8-6-7-18(13-19)14-26(34)27-11-10-17(2)35-27;1-3-23(32)19-10-11-22-21(16-19)30-28(27-24(33)8-5-13-29-27)31(22)20-7-4-6-18(14-20)15-25(34)26-12-9-17(2)35-26/h1,6-7,10,12-16,19,21,24H,5,8-9,11,17-18H2,2-3H3;5,7-8,10-13,16-17,19,23H,3-4,6,9,14-15H2,1-2H3;8-13,16-17,20,22H,4-7,14-15H2,1-3H3;2*4-5,9-12,15-16,18-19H,3,6-8,13-14H2,1-2H3;5,8-13,16,18,20,33H,3-4,6-7,14-15H2,1-2H3/t21-,24+;19-,23+;20-,22+;2*18-,19+;18-,20+/m111111/s1
• InChIKey: PVBGQVFFKHPMBN-OMXUSYMDSA-N
• XLogP: 44.01
• TPSA: 383.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 42
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2935.80
LogP ≤ 5	44.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The IUPAC name of 1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167645578) is 1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is C#Cc1ccccc1-c1nc2cc(C(=O)CC)ccc2n1[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1cc2nc(-c3ccccn3)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ccccn3)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1ccc2c(c1)nc(-c1ccc(C)cn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1cccc(F)c1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ncccc1O)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The InChIKey is PVBGQVFFKHPMBN-OMXUSYMDSA-N. The full InChI is InChI=1S/C31H30N2O2S.C29H29FN2O2S.C29H31N3O2S.2C28H28FN3O2S.C28H29N3O3S/c1-4-22-10-6-7-12-25(22)31-32-26-19-23(28(34)5-2)14-15-27(26)33(31)24-11-8-9-21(17-24)18-29(35)30-16-13-20(3)36-30;1-3-26(33)20-11-12-25-24(17-20)31-29(21-7-5-8-22(30)16-21)32(25)23-9-4-6-19(14-23)15-27(34)28-13-10-18(2)35-28;1-4-26(33)21-10-12-25-24(16-21)31-29(23-11-8-18(2)17-30-23)32(25)22-7-5-6-20(14-22)15-27(34)28-13-9-19(3)35-28;2*1-3-25(33)20-15-23-24(16-21(20)29)32(28(31-23)22-9-4-5-12-30-22)19-8-6-7-18(13-19)14-26(34)27-11-10-17(2)35-27;1-3-23(32)19-10-11-22-21(16-19)30-28(27-24(33)8-5-13-29-27)31(22)20-7-4-6-18(14-20)15-25(34)26-12-9-17(2)35-26/h1,6-7,10,12-16,19,21,24H,5,8-9,11,17-18H2,2-3H3;5,7-8,10-13,16-17,19,23H,3-4,6,9,14-15H2,1-2H3;8-13,16-17,20,22H,4-7,14-15H2,1-3H3;2*4-5,9-12,15-16,18-19H,3,6-8,13-14H2,1-2H3;5,8-13,16,18,20,33H,3-4,6-7,14-15H2,1-2H3/t21-,24+;19-,23+;20-,22+;2*18-,19+;18-,20+/m111111/s1.

What are the key properties of 1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 2935.80 g/mol, XLogP of 44.01, 42 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[2-(3-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167645578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).