5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one

C19H12F5NO2S — CID 134311302

IUPAC5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one
SMILESCn1cc(-c2cc(S)ccc2Oc2ccc(F)cc2F)cc(C(F)(F)F)c1=O
InChIInChI=1S/C19H12F5NO2S/c1-25-9-10(6-14(18(25)26)19(22,23)24)13-8-12(28)3-5-16(13)27-17-4-2-11(20)7-15(17)21/h2-9,28H,1H3
InChIKeyRITWQBMKAPYOGP-UHFFFAOYSA-N
MW413.37 g/mol
LogP5.43
Rot. Bonds3

About 5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one

5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one (PubChem CID 134311302) has the molecular formula C19H12F5NO2S and a molecular weight of 413.37 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one
PubChem CID134311302
Molecular FormulaC19H12F5NO2S
Molecular Weight413.37 g/mol
Exact Mass413.05
IUPAC Name5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one
SMILESCn1cc(-c2cc(S)ccc2Oc2ccc(F)cc2F)cc(C(F)(F)F)c1=O
InChIInChI=1S/C19H12F5NO2S/c1-25-9-10(6-14(18(25)26)19(22,23)24)13-8-12(28)3-5-16(13)27-17-4-2-11(20)7-15(17)21/h2-9,28H,1H3
InChIKeyRITWQBMKAPYOGP-UHFFFAOYSA-N
XLogP5.43
TPSA31.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.37
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one (CID 134311302) is 5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one is Cn1cc(-c2cc(S)ccc2Oc2ccc(F)cc2F)cc(C(F)(F)F)c1=O.
What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is RITWQBMKAPYOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO2S/c1-25-9-10(6-14(18(25)26)19(22,23)24)13-8-12(28)3-5-16(13)27-17-4-2-11(20)7-15(17)21/h2-9,28H,1H3.
What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one?
5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 413.37 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenoxy)-5-sulfanylphenyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 134311302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).