3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide

C22H22F7N3O6S2 — CID 135331219

IUPAC3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)CCC2CCN(C(=O)c3cnc(OCC(F)(F)F)c(C(F)(F)F)c3)CC2)c(F)c1
InChIInChI=1S/C22H22F7N3O6S2/c23-17-10-15(40(30,36)37)1-2-18(17)39(34,35)8-5-13-3-6-32(7-4-13)20(33)14-9-16(22(27,28)29)19(31-11-14)38-12-21(24,25)26/h1-2,9-11,13H,3-8,12H2,(H2,30,36,37)
InChIKeyBUPCUEOCEWPZKQ-UHFFFAOYSA-N
MW621.55 g/mol
LogP3.54
Rot. Bonds8

About 3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide

3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide (PubChem CID 135331219) has the molecular formula C22H22F7N3O6S2 and a molecular weight of 621.55 g/mol. Its IUPAC name is 3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide
PubChem CID135331219
Molecular FormulaC22H22F7N3O6S2
Molecular Weight621.55 g/mol
Exact Mass621.08
IUPAC Name3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)CCC2CCN(C(=O)c3cnc(OCC(F)(F)F)c(C(F)(F)F)c3)CC2)c(F)c1
InChIInChI=1S/C22H22F7N3O6S2/c23-17-10-15(40(30,36)37)1-2-18(17)39(34,35)8-5-13-3-6-32(7-4-13)20(33)14-9-16(22(27,28)29)19(31-11-14)38-12-21(24,25)26/h1-2,9-11,13H,3-8,12H2,(H2,30,36,37)
InChIKeyBUPCUEOCEWPZKQ-UHFFFAOYSA-N
XLogP3.54
TPSA136.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
CID 44475063
N-(4-(methylsulfonyl)benzyl)-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487815
N-(2-(methylsulfonyl)benzyl)-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487825
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 45487846
US11059794, Example 6.23
CID 135331079
US11059794, Example 6.34
CID 149209576
3-{4-[2-(2-Fluorophenoxy)ethyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine
CID 53150728
3-{4-[2-(3-Fluorophenoxy)ethyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine
CID 53150754
3-{4-[2-(4-Fluorophenoxy)ethyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine
CID 53150781
(4-((4-Fluorophenyl)sulfonyl)piperidin-1-yl)(2-methoxypyridin-3-yl)methanone
CID 71808821
6-{[1-(4-Fluorobenzenesulfonyl)piperidin-4-YL]oxy}pyridine-3-carboxamide
CID 91904367
[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 17537469

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide (CID 135331219) is 3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)CCC2CCN(C(=O)c3cnc(OCC(F)(F)F)c(C(F)(F)F)c3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide?
The InChIKey is BUPCUEOCEWPZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F7N3O6S2/c23-17-10-15(40(30,36)37)1-2-18(17)39(34,35)8-5-13-3-6-32(7-4-13)20(33)14-9-16(22(27,28)29)19(31-11-14)38-12-21(24,25)26/h1-2,9-11,13H,3-8,12H2,(H2,30,36,37).
What are the key properties of 3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide?
3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide has a molecular weight of 621.55 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide is sourced from PubChem (CID 135331219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).