1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C26H17F5N2O2S — CID 59726609

IUPAC1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc(C)c1O
InChIInChI=1S/C26H17F5N2O2S/c1-13-7-16(8-14(2)24(13)34)22-5-6-23(36-22)21-10-19(26(29,30)31)18(11-32)25(35)33(21)12-15-3-4-17(27)9-20(15)28/h3-10,34H,12H2,1-2H3
InChIKeyQPWYUIXOIHUOAM-UHFFFAOYSA-N
MW516.49 g/mol
LogP6.78
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726609) has the molecular formula C26H17F5N2O2S and a molecular weight of 516.49 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726609
Molecular FormulaC26H17F5N2O2S
Molecular Weight516.49 g/mol
Exact Mass516.09
IUPAC Name1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc(C)c1O
InChIInChI=1S/C26H17F5N2O2S/c1-13-7-16(8-14(2)24(13)34)22-5-6-23(36-22)21-10-19(26(29,30)31)18(11-32)25(35)33(21)12-15-3-4-17(27)9-20(15)28/h3-10,34H,12H2,1-2H3
InChIKeyQPWYUIXOIHUOAM-UHFFFAOYSA-N
XLogP6.78
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726609) is 1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc(C)c1O.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is QPWYUIXOIHUOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F5N2O2S/c1-13-7-16(8-14(2)24(13)34)22-5-6-23(36-22)21-10-19(26(29,30)31)18(11-32)25(35)33(21)12-15-3-4-17(27)9-20(15)28/h3-10,34H,12H2,1-2H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 516.49 g/mol, XLogP of 6.78, 4 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-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).