N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone

C70H51ClF3N7O4S — CID 158234410

About N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone

N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 158234410) has the molecular formula C70H51ClF3N7O4S and a molecular weight of 1178.74 g/mol. Its IUPAC name is N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone
• PubChem CID: 158234410
• Molecular Formula: C70H51ClF3N7O4S
• Molecular Weight: 1178.74 g/mol
• Exact Mass: 1177.34
• IUPAC Name: N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone
• SMILES: CC(=O)c1ccccc1-c1ccc2nc(C#Cc3cccc(C)c3)[nH]c2c1.Cc1cccc(C#Cc2nc3ccc(-c4ccccc4C(C)O)cc3[nH]2)c1.O=S(=O)(Nc1ccccc1-c1ccc2nc(C#Cc3cccc(Cl)c3)[nH]c2c1)C(F)(F)F
• InChI: InChI=1S/C24H20N2O.C24H18N2O.C22H13ClF3N3O2S/c2*1-16-6-5-7-18(14-16)10-13-24-25-22-12-11-19(15-23(22)26-24)21-9-4-3-8-20(21)17(2)27;23-16-5-3-4-14(12-16)8-11-21-27-19-10-9-15(13-20(19)28-21)17-6-1-2-7-18(17)29-32(30,31)22(24,25)26/h3-9,11-12,14-15,17,27H,1-2H3,(H,25,26);3-9,11-12,14-15H,1-2H3,(H,25,26);1-7,9-10,12-13,29H,(H,27,28)
• InChIKey: GEUAFEIBJCYSFR-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 169.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.74
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?

The IUPAC name of N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 158234410) is N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

What is the SMILES notation for N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?

The canonical SMILES for N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(C#Cc3cccc(C)c3)[nH]c2c1.Cc1cccc(C#Cc2nc3ccc(-c4ccccc4C(C)O)cc3[nH]2)c1.O=S(=O)(Nc1ccccc1-c1ccc2nc(C#Cc3cccc(Cl)c3)[nH]c2c1)C(F)(F)F.

What is the InChIKey of N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?

The InChIKey is GEUAFEIBJCYSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O.C24H18N2O.C22H13ClF3N3O2S/c2*1-16-6-5-7-18(14-16)10-13-24-25-22-12-11-19(15-23(22)26-24)21-9-4-3-8-20(21)17(2)27;23-16-5-3-4-14(12-16)8-11-21-27-19-10-9-15(13-20(19)28-21)17-6-1-2-7-18(17)29-32(30,31)22(24,25)26/h3-9,11-12,14-15,17,27H,1-2H3,(H,25,26);3-9,11-12,14-15H,1-2H3,(H,25,26);1-7,9-10,12-13,29H,(H,27,28).

What are the key properties of N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone?

N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 1178.74 g/mol, XLogP of 15.68, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 158234410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).