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

C25H22F3N3O4S — CID 87217601

IUPAC[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OS(=O)(=O)C(F)(F)F)cc4C)[nH]c3c2)cc1C
InChIInChI=1S/C25H22F3N3O4S/c1-13-5-7-18(9-14(13)2)29-24(32)17-6-8-20-21(12-17)31-23(30-20)22-15(3)10-19(11-16(22)4)35-36(33,34)25(26,27)28/h5-12H,1-4H3,(H,29,32)(H,30,31)
InChIKeyHGROZLOAHARTFF-UHFFFAOYSA-N
MW517.53 g/mol
LogP5.94
Rot. Bonds5

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

[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate (PubChem CID 87217601) has the molecular formula C25H22F3N3O4S and a molecular weight of 517.53 g/mol. Its IUPAC name is [4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
PubChem CID87217601
Molecular FormulaC25H22F3N3O4S
Molecular Weight517.53 g/mol
Exact Mass517.13
IUPAC Name[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OS(=O)(=O)C(F)(F)F)cc4C)[nH]c3c2)cc1C
InChIInChI=1S/C25H22F3N3O4S/c1-13-5-7-18(9-14(13)2)29-24(32)17-6-8-20-21(12-17)31-23(30-20)22-15(3)10-19(11-16(22)4)35-36(33,34)25(26,27)28/h5-12H,1-4H3,(H,29,32)(H,30,31)
InChIKeyHGROZLOAHARTFF-UHFFFAOYSA-N
XLogP5.94
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 55.94
H-Bond Donors ≤ 52
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-[(3,4-dimethylphenyl)carbamoyl]-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-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate (CID 87217601) is [4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate is Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OS(=O)(=O)C(F)(F)F)cc4C)[nH]c3c2)cc1C.
What is the InChIKey of [4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The InChIKey is HGROZLOAHARTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4S/c1-13-5-7-18(9-14(13)2)29-24(32)17-6-8-20-21(12-17)31-23(30-20)22-15(3)10-19(11-16(22)4)35-36(33,34)25(26,27)28/h5-12H,1-4H3,(H,29,32)(H,30,31).
What are the key properties of [4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate has a molecular weight of 517.53 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87217601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).