2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one

C23H20F2N2O3S — CID 90763548

IUPAC2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2ccccn2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C23H20F2N2O3S/c24-18-8-4-16(5-9-18)23(17-6-10-19(25)11-7-17)21-15-20(28)12-14-27(21)31(29,30)22-3-1-2-13-26-22/h1-11,13,21,23H,12,14-15H2
InChIKeyLTSPCBOUZYDLHQ-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.91
Rot. Bonds5

About 2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one

2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one (PubChem CID 90763548) has the molecular formula C23H20F2N2O3S and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one
PubChem CID90763548
Molecular FormulaC23H20F2N2O3S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2ccccn2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C23H20F2N2O3S/c24-18-8-4-16(5-9-18)23(17-6-10-19(25)11-7-17)21-15-20(28)12-14-27(21)31(29,30)22-3-1-2-13-26-22/h1-11,13,21,23H,12,14-15H2
InChIKeyLTSPCBOUZYDLHQ-UHFFFAOYSA-N
XLogP3.91
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8a-(4-(pyridin-4-yl)benzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442984
2-Phenyl-6-(4-pyridin-4-ylpiperidin-1-yl)sulfonylpyridine
CID 58211074
2,6-difluoro-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 5182299
3-[1-(4-Fluorophenyl)sulfonylpiperidin-2-yl]pyridine
CID 2894220
(3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 155512831
(3E,5E)-1-(4-fluorophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155516341
(3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one
CID 155520887
4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
CID 155524271
(3E,5E)-1-(benzenesulfonyl)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155526328
(3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 155527585
(3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 155535447
(3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155541700

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one?
The IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one (CID 90763548) is 2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one?
The canonical SMILES for 2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one is O=C1CCN(S(=O)(=O)c2ccccn2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one?
The InChIKey is LTSPCBOUZYDLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O3S/c24-18-8-4-16(5-9-18)23(17-6-10-19(25)11-7-17)21-15-20(28)12-14-27(21)31(29,30)22-3-1-2-13-26-22/h1-11,13,21,23H,12,14-15H2.
What are the key properties of 2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one?
2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one has a molecular weight of 442.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one is sourced from PubChem (CID 90763548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).