1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

C69H41ClF12N8O7S3 — CID 162034829

About 1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 162034829) has the molecular formula C69H41ClF12N8O7S3 and a molecular weight of 1453.77 g/mol. Its IUPAC name is 1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
• PubChem CID: 162034829
• Molecular Formula: C69H41ClF12N8O7S3
• Molecular Weight: 1453.77 g/mol
• Exact Mass: 1452.18
• IUPAC Name: 1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
• SMILES: CC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(Cl)cc3)[nH]c2c1.O=S(=O)(Nc1ccccc1-c1ccc2nc(C#Cc3ccc(C(F)(F)F)cc3)[nH]c2c1)C(F)(F)F.O=S(=O)(Nc1ccccc1-c1ccc2nc(C#Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1)C(F)(F)F
• InChI: InChI=1S/C23H15ClN2O.C23H13F6N3O4S2.C23H13F6N3O2S/c1-15(27)19-4-2-3-5-20(19)17-9-12-21-22(14-17)26-23(25-21)13-8-16-6-10-18(24)11-7-16;24-22(25,26)37(33,34)16-9-5-14(6-10-16)7-12-21-30-19-11-8-15(13-20(19)31-21)17-3-1-2-4-18(17)32-38(35,36)23(27,28)29;24-22(25,26)16-9-5-14(6-10-16)7-12-21-30-19-11-8-15(13-20(19)31-21)17-3-1-2-4-18(17)32-35(33,34)23(27,28)29/h2-7,9-12,14H,1H3,(H,25,26);1-6,8-11,13,32H,(H,30,31);1-6,8-11,13,32H,(H,30,31)
• InChIKey: YWMYAFTXRVLHTO-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 229.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1453.77
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?

The IUPAC name of 1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 162034829) is 1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

What is the SMILES notation for 1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?

The canonical SMILES for 1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(Cl)cc3)[nH]c2c1.O=S(=O)(Nc1ccccc1-c1ccc2nc(C#Cc3ccc(C(F)(F)F)cc3)[nH]c2c1)C(F)(F)F.O=S(=O)(Nc1ccccc1-c1ccc2nc(C#Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1)C(F)(F)F.

What is the InChIKey of 1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?

The InChIKey is YWMYAFTXRVLHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O.C23H13F6N3O4S2.C23H13F6N3O2S/c1-15(27)19-4-2-3-5-20(19)17-9-12-21-22(14-17)26-23(25-21)13-8-16-6-10-18(24)11-7-16;24-22(25,26)37(33,34)16-9-5-14(6-10-16)7-12-21-30-19-11-8-15(13-20(19)31-21)17-3-1-2-4-18(17)32-38(35,36)23(27,28)29;24-22(25,26)16-9-5-14(6-10-16)7-12-21-30-19-11-8-15(13-20(19)31-21)17-3-1-2-4-18(17)32-35(33,34)23(27,28)29/h2-7,9-12,14H,1H3,(H,25,26);1-6,8-11,13,32H,(H,30,31);1-6,8-11,13,32H,(H,30,31).

What are the key properties of 1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?

1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 1453.77 g/mol, XLogP of 16.58, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 162034829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).