2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one

C18H16F4N2O3S — CID 70232461

IUPAC2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one
SMILESCc1cccc(F)c1C1CC(=O)CCN1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H16F4N2O3S/c1-11-3-2-4-14(19)17(11)15-9-12(25)7-8-24(15)28(26,27)13-5-6-16(23-10-13)18(20,21)22/h2-6,10,15H,7-9H2,1H3
InChIKeyFMBWPVDYXRGWMN-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.64
Rot. Bonds3

About 2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one

2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one (PubChem CID 70232461) has the molecular formula C18H16F4N2O3S and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one.

Molecular Properties

Compound Name2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one
PubChem CID70232461
Molecular FormulaC18H16F4N2O3S
Molecular Weight416.40 g/mol
Exact Mass416.08
IUPAC Name2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one
SMILESCc1cccc(F)c1C1CC(=O)CCN1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H16F4N2O3S/c1-11-3-2-4-14(19)17(11)15-9-12(25)7-8-24(15)28(26,27)13-5-6-16(23-10-13)18(20,21)22/h2-6,10,15H,7-9H2,1H3
InChIKeyFMBWPVDYXRGWMN-UHFFFAOYSA-N
XLogP3.64
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4'',5''-Difluoro-2''-(6-methyl-pyridin-3-yl)-biphenyl-4-sulfonic acid amide
CID 10713528
4'',5''-Difluoro-2''-(5-methyl-pyridin-2-yl)-biphenyl-4-sulfonic acid amide
CID 10784741
1-[4-[3-[Methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone
CID 24793988
(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-(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-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155541700
(3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155546899
(3E,5E)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 155556055
(3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155556254
(3E,5E)-1-(4-fluorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155558321
(3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-3-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 155561364

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one?
The IUPAC name of 2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one (CID 70232461) is 2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one.
What is the SMILES notation for 2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one?
The canonical SMILES for 2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one is Cc1cccc(F)c1C1CC(=O)CCN1S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one?
The InChIKey is FMBWPVDYXRGWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O3S/c1-11-3-2-4-14(19)17(11)15-9-12(25)7-8-24(15)28(26,27)13-5-6-16(23-10-13)18(20,21)22/h2-6,10,15H,7-9H2,1H3.
What are the key properties of 2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one?
2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one has a molecular weight of 416.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one is sourced from PubChem (CID 70232461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).