N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid

C22H27F3N2O11S2 — CID 70091600

About N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid

N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid (PubChem CID 70091600) has the molecular formula C22H27F3N2O11S2 and a molecular weight of 616.59 g/mol. Its IUPAC name is N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid.

Molecular Properties

• Compound Name: N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid
• PubChem CID: 70091600
• Molecular Formula: C22H27F3N2O11S2
• Molecular Weight: 616.59 g/mol
• Exact Mass: 616.10
• IUPAC Name: N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid
• SMILES: COC(O)CNC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCNCC1.O=S(=O)(O)O
• InChI: InChI=1S/C22H25F3N2O7S.H2O4S/c1-32-19(28)14-27-20(29)21(10-12-26-13-11-21)35(30,31)18-8-6-16(7-9-18)33-15-2-4-17(5-3-15)34-22(23,24)25;1-5(2,3)4/h2-9,19,26,28H,10-14H2,1H3,(H,27,29);(H2,1,2,3,4)
• InChIKey: MPCGCJUEQQZUBL-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 197.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.59
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid?

The IUPAC name of N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid (CID 70091600) is N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid.

What is the SMILES notation for N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid?

The canonical SMILES for N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid is COC(O)CNC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCNCC1.O=S(=O)(O)O.

What is the InChIKey of N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid?

The InChIKey is MPCGCJUEQQZUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O7S.H2O4S/c1-32-19(28)14-27-20(29)21(10-12-26-13-11-21)35(30,31)18-8-6-16(7-9-18)33-15-2-4-17(5-3-15)34-22(23,24)25;1-5(2,3)4/h2-9,19,26,28H,10-14H2,1H3,(H,27,29);(H2,1,2,3,4).

What are the key properties of N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid?

N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid has a molecular weight of 616.59 g/mol, XLogP of 1.70, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid is sourced from PubChem (CID 70091600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).