1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

C71H48F9N7O4S — CID 157396407

About 1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 157396407) has the molecular formula C71H48F9N7O4S and a molecular weight of 1266.26 g/mol. Its IUPAC name is 1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
• PubChem CID: 157396407
• Molecular Formula: C71H48F9N7O4S
• Molecular Weight: 1266.26 g/mol
• Exact Mass: 1265.33
• IUPAC Name: 1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
• SMILES: CC(=O)c1ccccc1-c1ccc2nc(C#Cc3cccc(C(F)(F)F)c3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(C#Cc3cccc(C(F)(F)F)c3)[nH]c2c1.CS(=O)(=O)Nc1ccccc1-c1ccc2nc(C#Cc3cccc(C(F)(F)F)c3)[nH]c2c1
• InChI: InChI=1S/C24H17F3N2O.C24H15F3N2O.C23H16F3N3O2S/c2*1-15(30)19-7-2-3-8-20(19)17-10-11-21-22(14-17)29-23(28-21)12-9-16-5-4-6-18(13-16)24(25,26)27;1-32(30,31)29-19-8-3-2-7-18(19)16-10-11-20-21(14-16)28-22(27-20)12-9-15-5-4-6-17(13-15)23(24,25)26/h2-8,10-11,13-15,30H,1H3,(H,28,29);2-8,10-11,13-14H,1H3,(H,28,29);2-8,10-11,13-14,29H,1H3,(H,27,28)
• InChIKey: BMPUAGURDBSBOD-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 169.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1266.26
LogP ≤ 5	16.57
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 1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?

The IUPAC name of 1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 157396407) is 1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for 1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CC(=O)c1ccccc1-c1ccc2nc(C#Cc3cccc(C(F)(F)F)c3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(C#Cc3cccc(C(F)(F)F)c3)[nH]c2c1.CS(=O)(=O)Nc1ccccc1-c1ccc2nc(C#Cc3cccc(C(F)(F)F)c3)[nH]c2c1.

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

The InChIKey is BMPUAGURDBSBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O.C24H15F3N2O.C23H16F3N3O2S/c2*1-15(30)19-7-2-3-8-20(19)17-10-11-21-22(14-17)29-23(28-21)12-9-16-5-4-6-18(13-16)24(25,26)27;1-32(30,31)29-19-8-3-2-7-18(19)16-10-11-20-21(14-16)28-22(27-20)12-9-15-5-4-6-17(13-15)23(24,25)26/h2-8,10-11,13-15,30H,1H3,(H,28,29);2-8,10-11,13-14H,1H3,(H,28,29);2-8,10-11,13-14,29H,1H3,(H,27,28).

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

1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 1266.26 g/mol, XLogP of 16.57, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 157396407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).