bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone

C118H107F3N12O7S4 — CID 167547078

About bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone

bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone (PubChem CID 167547078) has the molecular formula C118H107F3N12O7S4 and a molecular weight of 1990.49 g/mol. Its IUPAC name is bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone.

Molecular Properties

• Compound Name: bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone
• PubChem CID: 167547078
• Molecular Formula: C118H107F3N12O7S4
• Molecular Weight: 1990.49 g/mol
• Exact Mass: 1988.72
• IUPAC Name: bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone
• SMILES: C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccc4C#N)nc4cc(C(=O)CC)ccc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccc4C#N)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C#N)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.Cc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(F)(F)F)ccc43)C2)s1
• InChI: InChI=1S/2C31H27N3O2S.C30H29N3O2S.C26H24F3N3OS/c2*1-3-24-13-15-30(37-24)29(36)17-20-8-7-10-23(16-20)34-27-14-12-21(28(35)4-2)18-26(27)33-31(34)25-11-6-5-9-22(25)19-32;1-3-27(34)21-12-13-26-25(17-21)32-30(24-10-5-4-8-22(24)18-31)33(26)23-9-6-7-20(15-23)16-28(35)29-14-11-19(2)36-29;1-16-8-11-24(34-16)23(33)14-17-5-4-6-19(13-17)32-22-10-9-18(26(27,28)29)15-21(22)31-25(32)20-7-2-3-12-30-20/h2*1,5-6,9,11-15,18,20,23H,4,7-8,10,16-17H2,2H3;4-5,8,10-14,17,20,23H,3,6-7,9,15-16H2,1-2H3;2-3,7-12,15,17,19H,4-6,13-14H2,1H3/t3*20-,23+;17-,19+/m1110/s1
• InChIKey: BXTKOVNGZOLVJQ-GSWGVEFZSA-N
• XLogP: 29.46
• TPSA: 275.03 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1990.49
LogP ≤ 5	29.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone?

The IUPAC name of bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone (CID 167547078) is bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone.

What is the SMILES notation for bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone?

The canonical SMILES for bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccc4C#N)nc4cc(C(=O)CC)ccc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccc4C#N)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C#N)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.Cc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(F)(F)F)ccc43)C2)s1.

What is the InChIKey of bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone?

The InChIKey is BXTKOVNGZOLVJQ-GSWGVEFZSA-N. The full InChI is InChI=1S/2C31H27N3O2S.C30H29N3O2S.C26H24F3N3OS/c2*1-3-24-13-15-30(37-24)29(36)17-20-8-7-10-23(16-20)34-27-14-12-21(28(35)4-2)18-26(27)33-31(34)25-11-6-5-9-22(25)19-32;1-3-27(34)21-12-13-26-25(17-21)32-30(24-10-5-4-8-22(24)18-31)33(26)23-9-6-7-20(15-23)16-28(35)29-14-11-19(2)36-29;1-16-8-11-24(34-16)23(33)14-17-5-4-6-19(13-17)32-22-10-9-18(26(27,28)29)15-21(22)31-25(32)20-7-2-3-12-30-20/h2*1,5-6,9,11-15,18,20,23H,4,7-8,10,16-17H2,2H3;4-5,8,10-14,17,20,23H,3,6-7,9,15-16H2,1-2H3;2-3,7-12,15,17,19H,4-6,13-14H2,1H3/t3*20-,23+;17-,19+/m1110/s1.

What are the key properties of bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone?

bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone has a molecular weight of 1990.49 g/mol, XLogP of 29.46, 26 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone is sourced from PubChem (CID 167547078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).