1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C26H15F5N2O3 — CID 59726637

IUPAC1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Oc3ccc(O)cc3)cc2)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C26H15F5N2O3/c27-17-4-1-16(23(28)11-17)14-33-24(12-22(26(29,30)31)21(13-32)25(33)35)15-2-7-19(8-3-15)36-20-9-5-18(34)6-10-20/h1-12,34H,14H2
InChIKeyHXTRSVNRWCRWJS-UHFFFAOYSA-N
MW498.41 g/mol
LogP6.23
Rot. Bonds5

About 1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726637) has the molecular formula C26H15F5N2O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726637
Molecular FormulaC26H15F5N2O3
Molecular Weight498.41 g/mol
Exact Mass498.10
IUPAC Name1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Oc3ccc(O)cc3)cc2)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C26H15F5N2O3/c27-17-4-1-16(23(28)11-17)14-33-24(12-22(26(29,30)31)21(13-32)25(33)35)15-2-7-19(8-3-15)36-20-9-5-18(34)6-10-20/h1-12,34H,14H2
InChIKeyHXTRSVNRWCRWJS-UHFFFAOYSA-N
XLogP6.23
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 11496981
1-[(2,4-difluorophenyl)methyl]-6-[4-(3,4-dimethoxyphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726828
1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[4-(2-phenylethenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67389256
1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726836
6-[3-(4-acetylphenyl)phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726402
1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338790
6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726399
1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726601
3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide
CID 59726722
1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726609
1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67339496
1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 143213554

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726637) is 1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(Oc3ccc(O)cc3)cc2)n(Cc2ccc(F)cc2F)c1=O.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is HXTRSVNRWCRWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F5N2O3/c27-17-4-1-16(23(28)11-17)14-33-24(12-22(26(29,30)31)21(13-32)25(33)35)15-2-7-19(8-3-15)36-20-9-5-18(34)6-10-20/h1-12,34H,14H2.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 498.41 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-6-[4-(4-hydroxyphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).