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

C24H21F6N3O3S — CID 164616011

IUPAC2,5-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIInChI=1S/C24H21F6N3O3S/c25-17-12-21(37(34,35)32-23-8-4-7-22(27)31-23)18(26)11-20(17)36-19-9-10-33(14-24(28,29)30)13-16(19)15-5-2-1-3-6-15/h1-8,11-12,16,19H,9-10,13-14H2,(H,31,32)/t16-,19+/m1/s1
InChIKeyWSTNZILNGXCYBM-APWZRJJASA-N
MW545.51 g/mol
LogP5.10
Rot. Bonds7

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

2,5-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide (PubChem CID 164616011) has the molecular formula C24H21F6N3O3S and a molecular weight of 545.51 g/mol. Its IUPAC name is 2,5-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide
PubChem CID164616011
Molecular FormulaC24H21F6N3O3S
Molecular Weight545.51 g/mol
Exact Mass545.12
IUPAC Name2,5-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIInChI=1S/C24H21F6N3O3S/c25-17-12-21(37(34,35)32-23-8-4-7-22(27)31-23)18(26)11-20(17)36-19-9-10-33(14-24(28,29)30)13-16(19)15-5-2-1-3-6-15/h1-8,11-12,16,19H,9-10,13-14H2,(H,31,32)/t16-,19+/m1/s1
InChIKeyWSTNZILNGXCYBM-APWZRJJASA-N
XLogP5.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide (CID 164616011) is 2,5-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F.
What is the InChIKey of 2,5-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide?
The InChIKey is WSTNZILNGXCYBM-APWZRJJASA-N. The full InChI is InChI=1S/C24H21F6N3O3S/c25-17-12-21(37(34,35)32-23-8-4-7-22(27)31-23)18(26)11-20(17)36-19-9-10-33(14-24(28,29)30)13-16(19)15-5-2-1-3-6-15/h1-8,11-12,16,19H,9-10,13-14H2,(H,31,32)/t16-,19+/m1/s1.
What are the key properties of 2,5-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide?
2,5-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide has a molecular weight of 545.51 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide is sourced from PubChem (CID 164616011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).