[4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

C26H18Cl2F6N4O4S — CID 16661349

About [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

[4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 16661349) has the molecular formula C26H18Cl2F6N4O4S and a molecular weight of 667.42 g/mol. Its IUPAC name is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• PubChem CID: 16661349
• Molecular Formula: C26H18Cl2F6N4O4S
• Molecular Weight: 667.42 g/mol
• Exact Mass: 666.03
• IUPAC Name: [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• SMILES: Cc1c(C(=O)Nc2ccc(C(F)(F)F)nc2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
• InChI: InChI=1S/C26H18Cl2F6N4O4S/c1-14-22(24(39)36-16-3-9-21(35-13-16)26(32,33)34)37-23(19-8-2-15(27)12-20(19)28)38(14)17-4-6-18(7-5-17)42-43(40,41)11-10-25(29,30)31/h2-9,12-13H,10-11H2,1H3,(H,36,39)
• InChIKey: FYBAZEDXQYCNPJ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.42
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The IUPAC name of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 16661349) is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

What is the SMILES notation for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The canonical SMILES for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is Cc1c(C(=O)Nc2ccc(C(F)(F)F)nc2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1.

What is the InChIKey of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The InChIKey is FYBAZEDXQYCNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2F6N4O4S/c1-14-22(24(39)36-16-3-9-21(35-13-16)26(32,33)34)37-23(19-8-2-15(27)12-20(19)28)38(14)17-4-6-18(7-5-17)42-43(40,41)11-10-25(29,30)31/h2-9,12-13H,10-11H2,1H3,(H,36,39).

What are the key properties of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

[4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 667.42 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 16661349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).