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

C24H19F8N3O3S — CID 164613723

IUPAC4-[(3S,4S)-3-(2,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccc(F)cc2F)cc1F
InChIInChI=1S/C24H19F8N3O3S/c25-13-4-5-14(16(26)8-13)15-11-35(12-24(30,31)32)7-6-19(15)38-20-9-18(28)21(10-17(20)27)39(36,37)34-23-3-1-2-22(29)33-23/h1-5,8-10,15,19H,6-7,11-12H2,(H,33,34)/t15-,19+/m1/s1
InChIKeyVBLCBSQHABJKEB-BEFAXECRSA-N
MW581.49 g/mol
LogP5.38
Rot. Bonds7

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

4-[(3S,4S)-3-(2,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 164613723) has the molecular formula C24H19F8N3O3S and a molecular weight of 581.49 g/mol. Its IUPAC name is 4-[(3S,4S)-3-(2,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S,4S)-3-(2,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID164613723
Molecular FormulaC24H19F8N3O3S
Molecular Weight581.49 g/mol
Exact Mass581.10
IUPAC Name4-[(3S,4S)-3-(2,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccc(F)cc2F)cc1F
InChIInChI=1S/C24H19F8N3O3S/c25-13-4-5-14(16(26)8-13)15-11-35(12-24(30,31)32)7-6-19(15)38-20-9-18(28)21(10-17(20)27)39(36,37)34-23-3-1-2-22(29)33-23/h1-5,8-10,15,19H,6-7,11-12H2,(H,33,34)/t15-,19+/m1/s1
InChIKeyVBLCBSQHABJKEB-BEFAXECRSA-N
XLogP5.38
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.49
LogP ≤ 55.38
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 4-[(3S,4S)-3-(2,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[(3S,4S)-3-(2,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 164613723) is 4-[(3S,4S)-3-(2,4-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-[(3S,4S)-3-(2,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[(3S,4S)-3-(2,4-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(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccc(F)cc2F)cc1F.
What is the InChIKey of 4-[(3S,4S)-3-(2,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is VBLCBSQHABJKEB-BEFAXECRSA-N. The full InChI is InChI=1S/C24H19F8N3O3S/c25-13-4-5-14(16(26)8-13)15-11-35(12-24(30,31)32)7-6-19(15)38-20-9-18(28)21(10-17(20)27)39(36,37)34-23-3-1-2-22(29)33-23/h1-5,8-10,15,19H,6-7,11-12H2,(H,33,34)/t15-,19+/m1/s1.
What are the key properties of 4-[(3S,4S)-3-(2,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
4-[(3S,4S)-3-(2,4-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-[(3S,4S)-3-(2,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,5-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 164613723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).