[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate

C26H23F3N2O4S — CID 58156301

IUPAC[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCc1ccc(CC(=O)c2ccc3nc(-c4c(C)cc(OS(=O)(=O)C(F)(F)F)cc4C)[nH]c3c2)cc1C
InChIInChI=1S/C26H23F3N2O4S/c1-14-5-6-18(9-15(14)2)12-23(32)19-7-8-21-22(13-19)31-25(30-21)24-16(3)10-20(11-17(24)4)35-36(33,34)26(27,28)29/h5-11,13H,12H2,1-4H3,(H,30,31)
InChIKeyLBAJBHACEHIZHX-UHFFFAOYSA-N
MW516.54 g/mol
LogP6.12
Rot. Bonds6

About [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate

[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate (PubChem CID 58156301) has the molecular formula C26H23F3N2O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
PubChem CID58156301
Molecular FormulaC26H23F3N2O4S
Molecular Weight516.54 g/mol
Exact Mass516.13
IUPAC Name[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCc1ccc(CC(=O)c2ccc3nc(-c4c(C)cc(OS(=O)(=O)C(F)(F)F)cc4C)[nH]c3c2)cc1C
InChIInChI=1S/C26H23F3N2O4S/c1-14-5-6-18(9-15(14)2)12-23(32)19-7-8-21-22(13-19)31-25(30-21)24-16(3)10-20(11-17(24)4)35-36(33,34)26(27,28)29/h5-11,13H,12H2,1-4H3,(H,30,31)
InChIKeyLBAJBHACEHIZHX-UHFFFAOYSA-N
XLogP6.12
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate (CID 58156301) is [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate is Cc1ccc(CC(=O)c2ccc3nc(-c4c(C)cc(OS(=O)(=O)C(F)(F)F)cc4C)[nH]c3c2)cc1C.
What is the InChIKey of [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The InChIKey is LBAJBHACEHIZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4S/c1-14-5-6-18(9-15(14)2)12-23(32)19-7-8-21-22(13-19)31-25(30-21)24-16(3)10-20(11-17(24)4)35-36(33,34)26(27,28)29/h5-11,13H,12H2,1-4H3,(H,30,31).
What are the key properties of [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate has a molecular weight of 516.54 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58156301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).