6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H8BrCl2F3N2OS — CID 11720371

IUPAC6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Br)s2)n(Cc2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C18H8BrCl2F3N2OS/c19-16-4-3-15(28-16)14-6-12(18(22,23)24)11(7-25)17(27)26(14)8-9-1-2-10(20)5-13(9)21/h1-6H,8H2
InChIKeyISXHGHYLIMBSFO-UHFFFAOYSA-N
MW508.15 g/mol
LogP6.58
Rot. Bonds3

About 6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 11720371) has the molecular formula C18H8BrCl2F3N2OS and a molecular weight of 508.15 g/mol. Its IUPAC name is 6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID11720371
Molecular FormulaC18H8BrCl2F3N2OS
Molecular Weight508.15 g/mol
Exact Mass505.89
IUPAC Name6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Br)s2)n(Cc2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C18H8BrCl2F3N2OS/c19-16-4-3-15(28-16)14-6-12(18(22,23)24)11(7-25)17(27)26(14)8-9-1-2-10(20)5-13(9)21/h1-6H,8H2
InChIKeyISXHGHYLIMBSFO-UHFFFAOYSA-N
XLogP6.58
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.15
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-6-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 11685534
1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726836
1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726567
6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 143213601
6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726496
1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338831
1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 143195313
1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726601
2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid
CID 59726514
1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726609
6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10287813
1-[(2,4-difluorophenyl)methyl]-6-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726531

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 11720371) is 6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)s2)n(Cc2ccc(Cl)cc2Cl)c1=O.
What is the InChIKey of 6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ISXHGHYLIMBSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8BrCl2F3N2OS/c19-16-4-3-15(28-16)14-6-12(18(22,23)24)11(7-25)17(27)26(14)8-9-1-2-10(20)5-13(9)21/h1-6H,8H2.
What are the key properties of 6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 508.15 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromothiophen-2-yl)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 11720371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).