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-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

C114H116F3N11O8S4 — CID 167536817

About 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-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167536817) has the molecular formula C114H116F3N11O8S4 and a molecular weight of 1953.51 g/mol. Its IUPAC name is 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-(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: 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-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• PubChem CID: 167536817
• Molecular Formula: C114H116F3N11O8S4
• Molecular Weight: 1953.51 g/mol
• Exact Mass: 1951.78
• IUPAC Name: 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-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• SMILES: 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
• InChI: InChI=1S/C29H29FN2O2S.C29H31N3O2S.2C28H28FN3O2S/c1-3-26(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/h5,7-8,10-13,16-17,19,23H,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/t19-,23+;20-,22+;2*18-,19+/m1111/s1
• InChIKey: AQZRGGADOXNRSB-NBAWTQRHSA-N
• XLogP: 29.59
• TPSA: 246.51 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.51
LogP ≤ 5	29.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 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-(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 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-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167536817) is 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-(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 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-(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 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-(5-methyl-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is 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.

What is the InChIKey of 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-(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 AQZRGGADOXNRSB-NBAWTQRHSA-N. The full InChI is InChI=1S/C29H29FN2O2S.C29H31N3O2S.2C28H28FN3O2S/c1-3-26(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/h5,7-8,10-13,16-17,19,23H,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/t19-,23+;20-,22+;2*18-,19+/m1111/s1.

What are the key properties of 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-(5-methyl-2-pyridinyl)-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-(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 1953.51 g/mol, XLogP of 29.59, 28 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(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 167536817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).