2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C24H20F7N3O3S — CID 164613433

About 2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 164613433) has the molecular formula C24H20F7N3O3S and a molecular weight of 563.50 g/mol. Its IUPAC name is 2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
• PubChem CID: 164613433
• Molecular Formula: C24H20F7N3O3S
• Molecular Weight: 563.50 g/mol
• Exact Mass: 563.11
• IUPAC Name: 2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2cccc(F)c2)cc1F
• InChI: InChI=1S/C24H20F7N3O3S/c25-15-4-1-3-14(9-15)16-12-34(13-24(29,30)31)8-7-19(16)37-20-10-18(27)21(11-17(20)26)38(35,36)33-23-6-2-5-22(28)32-23/h1-6,9-11,16,19H,7-8,12-13H2,(H,32,33)/t16-,19+/m1/s1
• InChIKey: STLXKHSOJIDINK-APWZRJJASA-N
• XLogP: 5.24
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The IUPAC name of 2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 164613433) is 2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

What is the SMILES notation for 2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The canonical SMILES for 2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2cccc(F)c2)cc1F.

What is the InChIKey of 2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The InChIKey is STLXKHSOJIDINK-APWZRJJASA-N. The full InChI is InChI=1S/C24H20F7N3O3S/c25-15-4-1-3-14(9-15)16-12-34(13-24(29,30)31)8-7-19(16)37-20-10-18(27)21(11-17(20)26)38(35,36)33-23-6-2-5-22(28)32-23/h1-6,9-11,16,19H,7-8,12-13H2,(H,32,33)/t16-,19+/m1/s1.

What are the key properties of 2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 563.50 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-4-[(3S,4S)-3-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 164613433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).