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

C24H19F8N3O3S — CID 164617270

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

4-[3-(3,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 164617270) has the molecular formula C24H19F8N3O3S and a molecular weight of 581.49 g/mol. Its IUPAC name is 4-[3-(3,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-(3,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
• PubChem CID: 164617270
• Molecular Formula: C24H19F8N3O3S
• Molecular Weight: 581.49 g/mol
• Exact Mass: 581.10
• IUPAC Name: 4-[3-(3,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(OC2CCN(CC(F)(F)F)CC2c2ccc(F)c(F)c2)cc1F
• InChI: InChI=1S/C24H19F8N3O3S/c25-15-5-4-13(8-16(15)26)14-11-35(12-24(30,31)32)7-6-19(14)38-20-9-18(28)21(10-17(20)27)39(36,37)34-23-3-1-2-22(29)33-23/h1-5,8-10,14,19H,6-7,11-12H2,(H,33,34)
• InChIKey: ZBLYTMOPDJSMFJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	5.38
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 4-[3-(3,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The IUPAC name of 4-[3-(3,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 164617270) is 4-[3-(3,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

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

The canonical SMILES for 4-[3-(3,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(OC2CCN(CC(F)(F)F)CC2c2ccc(F)c(F)c2)cc1F.

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

The InChIKey is ZBLYTMOPDJSMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F8N3O3S/c25-15-5-4-13(8-16(15)26)14-11-35(12-24(30,31)32)7-6-19(14)38-20-9-18(28)21(10-17(20)27)39(36,37)34-23-3-1-2-22(29)33-23/h1-5,8-10,14,19H,6-7,11-12H2,(H,33,34).

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

4-[3-(3,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 581.49 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 164617270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).