6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one

C21H15F6NO4S — CID 169250558

IUPAC6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one
SMILESCOc1c(Oc2cc(C(F)(F)F)c(F)cc2-c2cc(=O)c(S(C)=O)c(C)[nH]2)ccc(F)c1F
InChIInChI=1S/C21H15F6NO4S/c1-9-20(33(3)30)15(29)8-14(28-9)10-6-13(23)11(21(25,26)27)7-17(10)32-16-5-4-12(22)18(24)19(16)31-2/h4-8H,1-3H3,(H,28,29)
InChIKeyCXMNUKGKZIEOAW-UHFFFAOYSA-N
MW491.41 g/mol
LogP5.32
Rot. Bonds5

About 6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one

6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one (PubChem CID 169250558) has the molecular formula C21H15F6NO4S and a molecular weight of 491.41 g/mol. Its IUPAC name is 6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one.

Molecular Properties

Compound Name6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one
PubChem CID169250558
Molecular FormulaC21H15F6NO4S
Molecular Weight491.41 g/mol
Exact Mass491.06
IUPAC Name6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one
SMILESCOc1c(Oc2cc(C(F)(F)F)c(F)cc2-c2cc(=O)c(S(C)=O)c(C)[nH]2)ccc(F)c1F
InChIInChI=1S/C21H15F6NO4S/c1-9-20(33(3)30)15(29)8-14(28-9)10-6-13(23)11(21(25,26)27)7-17(10)32-16-5-4-12(22)18(24)19(16)31-2/h4-8H,1-3H3,(H,28,29)
InChIKeyCXMNUKGKZIEOAW-UHFFFAOYSA-N
XLogP5.32
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-4-oxo-1H-pyridine-3-sulfonamide
CID 169250691
2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid
CID 169249336
5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one
CID 170369490
2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one
CID 169249078
N-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide
CID 176893714
4-chloro-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1,6-naphthyridine
CID 169249618
2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-phenylmethoxy-1,6-naphthyridine
CID 169249635
tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
CID 154645445
2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium
CID 169249690
N-(3-acetyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide
CID 169249630
6-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-2,3-dimethyl-1H-pyridin-4-one
CID 169250792
1,2-difluoro-3,4-dimethoxybenzene
CID 67100030

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one?
The IUPAC name of 6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one (CID 169250558) is 6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one.
What is the SMILES notation for 6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one?
The canonical SMILES for 6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one is COc1c(Oc2cc(C(F)(F)F)c(F)cc2-c2cc(=O)c(S(C)=O)c(C)[nH]2)ccc(F)c1F.
What is the InChIKey of 6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one?
The InChIKey is CXMNUKGKZIEOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO4S/c1-9-20(33(3)30)15(29)8-14(28-9)10-6-13(23)11(21(25,26)27)7-17(10)32-16-5-4-12(22)18(24)19(16)31-2/h4-8H,1-3H3,(H,28,29).
What are the key properties of 6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one?
6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one has a molecular weight of 491.41 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-methylsulfinyl-1H-pyridin-4-one is sourced from PubChem (CID 169250558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).