[4-[2-(2-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

C27H31ClF3N3O5S — CID 11606838

About [4-[2-(2-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

[4-[2-(2-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11606838) has the molecular formula C27H31ClF3N3O5S and a molecular weight of 602.08 g/mol. Its IUPAC name is [4-[2-(2-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[2-(2-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• PubChem CID: 11606838
• Molecular Formula: C27H31ClF3N3O5S
• Molecular Weight: 602.08 g/mol
• Exact Mass: 601.16
• IUPAC Name: [4-[2-(2-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• SMILES: CC(C)CCC(C)NC(=O)c1nc(-c2ccccc2Cl)n(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
• InChI: InChI=1S/C27H31ClF3N3O5S/c1-17(2)8-9-18(3)32-26(36)24-23(16-35)34(25(33-24)21-6-4-5-7-22(21)28)19-10-12-20(13-11-19)39-40(37,38)15-14-27(29,30)31/h4-7,10-13,17-18,35H,8-9,14-16H2,1-3H3,(H,32,36)
• InChIKey: LQZXSPXMMSMCPN-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.08
LogP ≤ 5	5.90
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-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The IUPAC name of [4-[2-(2-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11606838) is [4-[2-(2-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

What is the SMILES notation for [4-[2-(2-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The canonical SMILES for [4-[2-(2-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is CC(C)CCC(C)NC(=O)c1nc(-c2ccccc2Cl)n(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO.

What is the InChIKey of [4-[2-(2-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The InChIKey is LQZXSPXMMSMCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N3O5S/c1-17(2)8-9-18(3)32-26(36)24-23(16-35)34(25(33-24)21-6-4-5-7-22(21)28)19-10-12-20(13-11-19)39-40(37,38)15-14-27(29,30)31/h4-7,10-13,17-18,35H,8-9,14-16H2,1-3H3,(H,32,36).

What are the key properties of [4-[2-(2-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

[4-[2-(2-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 602.08 g/mol, XLogP of 5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2-chlorophenyl)-5-(hydroxymethyl)-4-(5-methylhexan-2-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11606838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).