[4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate

C32H26ClF3N4O6S — CID 118733194

About [4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate

[4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 118733194) has the molecular formula C32H26ClF3N4O6S and a molecular weight of 687.10 g/mol. Its IUPAC name is [4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

• Compound Name: [4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
• PubChem CID: 118733194
• Molecular Formula: C32H26ClF3N4O6S
• Molecular Weight: 687.10 g/mol
• Exact Mass: 686.12
• IUPAC Name: [4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
• SMILES: O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
• InChI: InChI=1S/C32H26ClF3N4O6S/c33-26-9-6-20(17-25(26)32(34,35)36)30(42)39-14-11-22(12-15-39)40-27(29(41)38-31(40)43)16-19-4-7-23(8-5-19)46-47(44,45)28-3-1-2-21-18-37-13-10-24(21)28/h1-10,13,17-18,22,27H,11-12,14-16H2,(H,38,41,43)
• InChIKey: NTIPPLUXKZVJHM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.10
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?

The IUPAC name of [4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (CID 118733194) is [4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.

What is the SMILES notation for [4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?

The canonical SMILES for [4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1.

What is the InChIKey of [4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?

The InChIKey is NTIPPLUXKZVJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF3N4O6S/c33-26-9-6-20(17-25(26)32(34,35)36)30(42)39-14-11-22(12-15-39)40-27(29(41)38-31(40)43)16-19-4-7-23(8-5-19)46-47(44,45)28-3-1-2-21-18-37-13-10-24(21)28/h1-10,13,17-18,22,27H,11-12,14-16H2,(H,38,41,43).

What are the key properties of [4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?

[4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 687.10 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 118733194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).