5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one

C21H18F5NO4S — CID 123424450

IUPAC5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one
SMILESCCS(O)(O)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(C(F)(F)F)c(=O)n(C)c2)c1
InChIInChI=1S/C21H18F5NO4S/c1-3-32(29,30)14-5-7-18(31-19-6-4-13(22)9-17(19)23)15(10-14)12-8-16(21(24,25)26)20(28)27(2)11-12/h4-11,29-30H,3H2,1-2H3
InChIKeyWAPHZPUIWWVGFO-UHFFFAOYSA-N
MW475.44 g/mol
LogP6.27
Rot. Bonds5

About 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one

5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one (PubChem CID 123424450) has the molecular formula C21H18F5NO4S and a molecular weight of 475.44 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one
PubChem CID123424450
Molecular FormulaC21H18F5NO4S
Molecular Weight475.44 g/mol
Exact Mass475.09
IUPAC Name5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one
SMILESCCS(O)(O)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(C(F)(F)F)c(=O)n(C)c2)c1
InChIInChI=1S/C21H18F5NO4S/c1-3-32(29,30)14-5-7-18(31-19-6-4-13(22)9-17(19)23)15(10-14)12-8-16(21(24,25)26)20(28)27(2)11-12/h4-11,29-30H,3H2,1-2H3
InChIKeyWAPHZPUIWWVGFO-UHFFFAOYSA-N
XLogP6.27
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one (CID 123424450) is 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one is CCS(O)(O)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(C(F)(F)F)c(=O)n(C)c2)c1.
What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is WAPHZPUIWWVGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5NO4S/c1-3-32(29,30)14-5-7-18(31-19-6-4-13(22)9-17(19)23)15(10-14)12-8-16(21(24,25)26)20(28)27(2)11-12/h4-11,29-30H,3H2,1-2H3.
What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one?
5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 475.44 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 123424450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).