[4-[2-(2,4-dichlorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

C26H26Cl2F3N3O5S — CID 16659585

About [4-[2-(2,4-dichlorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

[4-[2-(2,4-dichlorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 16659585) has the molecular formula C26H26Cl2F3N3O5S and a molecular weight of 620.48 g/mol. Its IUPAC name is [4-[2-(2,4-dichlorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[2-(2,4-dichlorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• PubChem CID: 16659585
• Molecular Formula: C26H26Cl2F3N3O5S
• Molecular Weight: 620.48 g/mol
• Exact Mass: 619.09
• IUPAC Name: [4-[2-(2,4-dichlorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• SMILES: Cc1c(C(=O)NC2CCC(O)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
• InChI: InChI=1S/C26H26Cl2F3N3O5S/c1-15-23(25(36)32-17-3-7-19(35)8-4-17)33-24(21-11-2-16(27)14-22(21)28)34(15)18-5-9-20(10-6-18)39-40(37,38)13-12-26(29,30)31/h2,5-6,9-11,14,17,19,35H,3-4,7-8,12-13H2,1H3,(H,32,36)
• InChIKey: FCDJMZAEKUQHBR-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.48
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
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)-4-[(4-hydroxycyclohexyl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The IUPAC name of [4-[2-(2,4-dichlorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 16659585) is [4-[2-(2,4-dichlorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

What is the SMILES notation for [4-[2-(2,4-dichlorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The canonical SMILES for [4-[2-(2,4-dichlorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is Cc1c(C(=O)NC2CCC(O)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)-4-[(4-hydroxycyclohexyl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The InChIKey is FCDJMZAEKUQHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O5S/c1-15-23(25(36)32-17-3-7-19(35)8-4-17)33-24(21-11-2-16(27)14-22(21)28)34(15)18-5-9-20(10-6-18)39-40(37,38)13-12-26(29,30)31/h2,5-6,9-11,14,17,19,35H,3-4,7-8,12-13H2,1H3,(H,32,36).

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

[4-[2-(2,4-dichlorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 620.48 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,4-dichlorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 16659585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).