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

C26H14F8N2O2S — CID 59726336

IUPAC1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc1C(F)(F)F
InChIInChI=1S/C26H14F8N2O2S/c1-38-22-5-3-13(6-19(22)26(32,33)34)15-7-23(39-12-15)21-9-18(25(29,30)31)17(10-35)24(37)36(21)11-14-2-4-16(27)8-20(14)28/h2-9,12H,11H2,1H3
InChIKeyNJXCLBIGOZQLTN-UHFFFAOYSA-N
MW570.46 g/mol
LogP7.49
Rot. Bonds5

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

1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726336) has the molecular formula C26H14F8N2O2S and a molecular weight of 570.46 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726336
Molecular FormulaC26H14F8N2O2S
Molecular Weight570.46 g/mol
Exact Mass570.06
IUPAC Name1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc1C(F)(F)F
InChIInChI=1S/C26H14F8N2O2S/c1-38-22-5-3-13(6-19(22)26(32,33)34)15-7-23(39-12-15)21-9-18(25(29,30)31)17(10-35)24(37)36(21)11-14-2-4-16(27)8-20(14)28/h2-9,12H,11H2,1H3
InChIKeyNJXCLBIGOZQLTN-UHFFFAOYSA-N
XLogP7.49
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.46
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726336) is 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc1C(F)(F)F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is NJXCLBIGOZQLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F8N2O2S/c1-38-22-5-3-13(6-19(22)26(32,33)34)15-7-23(39-12-15)21-9-18(25(29,30)31)17(10-35)24(37)36(21)11-14-2-4-16(27)8-20(14)28/h2-9,12H,11H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 570.46 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 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-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).