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

C25H25Cl2F3N4O5S — CID 16661654

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

[4-[2-(2,4-dichlorophenyl)-4-[(3-hydroxypiperidin-1-yl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 16661654) has the molecular formula C25H25Cl2F3N4O5S and a molecular weight of 621.47 g/mol. Its IUPAC name is [4-[2-(2,4-dichlorophenyl)-4-[(3-hydroxypiperidin-1-yl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[2-(2,4-dichlorophenyl)-4-[(3-hydroxypiperidin-1-yl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• PubChem CID: 16661654
• Molecular Formula: C25H25Cl2F3N4O5S
• Molecular Weight: 621.47 g/mol
• Exact Mass: 620.09
• IUPAC Name: [4-[2-(2,4-dichlorophenyl)-4-[(3-hydroxypiperidin-1-yl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• SMILES: Cc1c(C(=O)NN2CCCC(O)C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
• InChI: InChI=1S/C25H25Cl2F3N4O5S/c1-15-22(24(36)32-33-11-2-3-18(35)14-33)31-23(20-9-4-16(26)13-21(20)27)34(15)17-5-7-19(8-6-17)39-40(37,38)12-10-25(28,29)30/h4-9,13,18,35H,2-3,10-12,14H2,1H3,(H,32,36)
• InChIKey: ZWHNUVFVIIUOBF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.47
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3-hydroxypiperidin-1-yl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The IUPAC name of [4-[2-(2,4-dichlorophenyl)-4-[(3-hydroxypiperidin-1-yl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 16661654) is [4-[2-(2,4-dichlorophenyl)-4-[(3-hydroxypiperidin-1-yl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

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

The canonical SMILES for [4-[2-(2,4-dichlorophenyl)-4-[(3-hydroxypiperidin-1-yl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is Cc1c(C(=O)NN2CCCC(O)C2)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-[(3-hydroxypiperidin-1-yl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The InChIKey is ZWHNUVFVIIUOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F3N4O5S/c1-15-22(24(36)32-33-11-2-3-18(35)14-33)31-23(20-9-4-16(26)13-21(20)27)34(15)17-5-7-19(8-6-17)39-40(37,38)12-10-25(28,29)30/h4-9,13,18,35H,2-3,10-12,14H2,1H3,(H,32,36).

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

[4-[2-(2,4-dichlorophenyl)-4-[(3-hydroxypiperidin-1-yl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 621.47 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,4-dichlorophenyl)-4-[(3-hydroxypiperidin-1-yl)carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 16661654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).