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

C31H24ClF3N4O6S — CID 118733201

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

[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]phenyl] isoquinoline-5-sulfonate (PubChem CID 118733201) has the molecular formula C31H24ClF3N4O6S and a molecular weight of 673.07 g/mol. Its IUPAC name is [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

• Compound Name: [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]phenyl] isoquinoline-5-sulfonate
• PubChem CID: 118733201
• Molecular Formula: C31H24ClF3N4O6S
• Molecular Weight: 673.07 g/mol
• Exact Mass: 672.11
• IUPAC Name: [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]phenyl] isoquinoline-5-sulfonate
• SMILES: O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1c1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
• InChI: InChI=1S/C31H24ClF3N4O6S/c32-25-9-6-19(16-24(25)31(33,34)35)29(41)38-14-11-21(12-15-38)39-27(28(40)37-30(39)42)18-4-7-22(8-5-18)45-46(43,44)26-3-1-2-20-17-36-13-10-23(20)26/h1-10,13,16-17,21,27H,11-12,14-15H2,(H,37,40,42)
• InChIKey: MGYUMOHSRAXWSJ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.07
LogP ≤ 5	5.57
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]phenyl] isoquinoline-5-sulfonate?

The IUPAC name of [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]phenyl] isoquinoline-5-sulfonate (CID 118733201) is [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]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]phenyl] isoquinoline-5-sulfonate?

The canonical SMILES for [4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]phenyl] isoquinoline-5-sulfonate is O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1c1ccc(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]phenyl] isoquinoline-5-sulfonate?

The InChIKey is MGYUMOHSRAXWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF3N4O6S/c32-25-9-6-19(16-24(25)31(33,34)35)29(41)38-14-11-21(12-15-38)39-27(28(40)37-30(39)42)18-4-7-22(8-5-18)45-46(43,44)26-3-1-2-20-17-36-13-10-23(20)26/h1-10,13,16-17,21,27H,11-12,14-15H2,(H,37,40,42).

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

[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 673.07 g/mol, XLogP of 5.57, 6 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]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 118733201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).