1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

C73H57F5N8O8S2 — CID 158110947

About 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 158110947) has the molecular formula C73H57F5N8O8S2 and a molecular weight of 1333.43 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 158110947
• Molecular Formula: C73H57F5N8O8S2
• Molecular Weight: 1333.43 g/mol
• Exact Mass: 1332.37
• IUPAC Name: 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OCC(C)(F)F)cc3)[nH]c2c1.CCOc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1.CCOc1ccc(C#Cc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1
• InChI: InChI=1S/C26H20F2N2O2.C24H18F3N3O3S.C23H19N3O3S/c1-17(31)21-5-3-4-6-22(21)19-10-13-23-24(15-19)30-25(29-23)14-9-18-7-11-20(12-8-18)32-16-26(2,27)28;1-2-33-18-11-7-16(8-12-18)9-14-23-28-21-13-10-17(15-22(21)29-23)19-5-3-4-6-20(19)30-34(31,32)24(25,26)27;1-2-29-18-11-7-16(8-12-18)9-14-23-25-20-13-10-17(15-21(20)26-23)19-5-3-4-6-22(19)30(24,27)28/h3-8,10-13,15H,16H2,1-2H3,(H,29,30);3-8,10-13,15,30H,2H2,1H3,(H,28,29);3-8,10-13,15H,2H2,1H3,(H,25,26)(H2,24,27,28)
• InChIKey: FQKQXYYHKGCBGF-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 237.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.43
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 158110947) is 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is CC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(OCC(C)(F)F)cc3)[nH]c2c1.CCOc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1.CCOc1ccc(C#Cc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1.

What is the InChIKey of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is FQKQXYYHKGCBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O2.C24H18F3N3O3S.C23H19N3O3S/c1-17(31)21-5-3-4-6-22(21)19-10-13-23-24(15-19)30-25(29-23)14-9-18-7-11-20(12-8-18)32-16-26(2,27)28;1-2-33-18-11-7-16(8-12-18)9-14-23-28-21-13-10-17(15-22(21)29-23)19-5-3-4-6-20(19)30-34(31,32)24(25,26)27;1-2-29-18-11-7-16(8-12-18)9-14-23-25-20-13-10-17(15-21(20)26-23)19-5-3-4-6-22(19)30(24,27)28/h3-8,10-13,15H,16H2,1-2H3,(H,29,30);3-8,10-13,15,30H,2H2,1H3,(H,28,29);3-8,10-13,15H,2H2,1H3,(H,25,26)(H2,24,27,28).

What are the key properties of 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?

1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 1333.43 g/mol, XLogP of 14.83, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[4-(2,2-difluoropropoxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 158110947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).