1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide

C72H55F9N10O10S4 — CID 157352314

About 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide (PubChem CID 157352314) has the molecular formula C72H55F9N10O10S4 and a molecular weight of 1519.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
• PubChem CID: 157352314
• Molecular Formula: C72H55F9N10O10S4
• Molecular Weight: 1519.54 g/mol
• Exact Mass: 1518.28
• IUPAC Name: 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
• SMILES: CC(C)(O)c1cc(-c2ccccc2)cc2[nH]c(C#Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)nc12.CC(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.CS(=O)(=O)Nc1ccccc1-c1ccc2nc(C#Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
• InChI: InChI=1S/C25H20F3N3O3S.C24H18F3N3O3S.C23H17F3N4O4S2/c1-24(2,32)20-14-18(17-6-4-3-5-7-17)15-21-23(20)30-22(29-21)13-10-16-8-11-19(12-9-16)31-35(33,34)25(26,27)28;1-15(31)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)30-34(32,33)24(25,26)27;1-35(31,32)30-19-5-3-2-4-18(19)16-9-12-20-21(14-16)28-22(27-20)13-8-15-6-10-17(11-7-15)29-36(33,34)23(24,25)26/h3-9,11-12,14-15,31-32H,1-2H3,(H,29,30);2-7,9-12,14-15,30-31H,1H3,(H,28,29);2-7,9-12,14,29-30H,1H3,(H,27,28)
• InChIKey: BHRIYKMIMBUDGL-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 311.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1519.54
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide (CID 157352314) is 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide is CC(C)(O)c1cc(-c2ccccc2)cc2[nH]c(C#Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)nc12.CC(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.CS(=O)(=O)Nc1ccccc1-c1ccc2nc(C#Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.

What is the InChIKey of 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?

The InChIKey is BHRIYKMIMBUDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S.C24H18F3N3O3S.C23H17F3N4O4S2/c1-24(2,32)20-14-18(17-6-4-3-5-7-17)15-21-23(20)30-22(29-21)13-10-16-8-11-19(12-9-16)31-35(33,34)25(26,27)28;1-15(31)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)30-34(32,33)24(25,26)27;1-35(31,32)30-19-5-3-2-4-18(19)16-9-12-20-21(14-16)28-22(27-20)13-8-15-6-10-17(11-7-15)29-36(33,34)23(24,25)26/h3-9,11-12,14-15,31-32H,1-2H3,(H,29,30);2-7,9-12,14-15,30-31H,1H3,(H,28,29);2-7,9-12,14,29-30H,1H3,(H,27,28).

What are the key properties of 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?

1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide has a molecular weight of 1519.54 g/mol, XLogP of 14.33, 13 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide is sourced from PubChem (CID 157352314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).