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

C27H19Cl2F6N3O5S — CID 16661502

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

[4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 16661502) has the molecular formula C27H19Cl2F6N3O5S and a molecular weight of 682.43 g/mol. Its IUPAC name is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• PubChem CID: 16661502
• Molecular Formula: C27H19Cl2F6N3O5S
• Molecular Weight: 682.43 g/mol
• Exact Mass: 681.03
• IUPAC Name: [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• SMILES: Cc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
• InChI: InChI=1S/C27H19Cl2F6N3O5S/c1-15-23(25(39)36-17-3-7-19(8-4-17)42-27(33,34)35)37-24(21-11-2-16(28)14-22(21)29)38(15)18-5-9-20(10-6-18)43-44(40,41)13-12-26(30,31)32/h2-11,14H,12-13H2,1H3,(H,36,39)
• InChIKey: OWABCYZIWDJJJE-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.43
LogP ≤ 5	7.97
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-[[4-(trifluoromethoxy)phenyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The IUPAC name of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 16661502) is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[4-(trifluoromethoxy)phenyl]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-[[4-(trifluoromethoxy)phenyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The canonical SMILES for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is Cc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)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-[[4-(trifluoromethoxy)phenyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The InChIKey is OWABCYZIWDJJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F6N3O5S/c1-15-23(25(39)36-17-3-7-19(8-4-17)42-27(33,34)35)37-24(21-11-2-16(28)14-22(21)29)38(15)18-5-9-20(10-6-18)43-44(40,41)13-12-26(30,31)32/h2-11,14H,12-13H2,1H3,(H,36,39).

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

[4-[2-(2,4-dichlorophenyl)-5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 682.43 g/mol, XLogP of 7.97, 9 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-[[4-(trifluoromethoxy)phenyl]carbamoyl]imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 16661502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).