6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile

C22H14ClF3N2O3 — CID 10873991

IUPAC6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)COc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C22H14ClF3N2O3/c1-30-16-8-4-14(5-9-16)20(29)12-31-21-17(11-27)18(22(24,25)26)10-19(28-21)13-2-6-15(23)7-3-13/h2-10H,12H2,1H3
InChIKeyQRUZPDUQUPJNIT-UHFFFAOYSA-N
MW446.81 g/mol
LogP5.56
Rot. Bonds6

About 6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 10873991) has the molecular formula C22H14ClF3N2O3 and a molecular weight of 446.81 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID10873991
Molecular FormulaC22H14ClF3N2O3
Molecular Weight446.81 g/mol
Exact Mass446.06
IUPAC Name6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)COc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C22H14ClF3N2O3/c1-30-16-8-4-14(5-9-16)20(29)12-31-21-17(11-27)18(22(24,25)26)10-19(28-21)13-2-6-15(23)7-3-13/h2-10H,12H2,1H3
InChIKeyQRUZPDUQUPJNIT-UHFFFAOYSA-N
XLogP5.56
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.81
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-{[6-(4-chlorophenyl)-3-cyano-4-(2-furyl)-2-pyridinyl]oxy}acetate
CID 2815322
4,6-Dimethyl-2-(2-oxo-2-phenylethoxy)pyridine-3-carbonitrile
CID 661430
2-[2-(4-Methoxyphenyl)-2-oxoethoxy]-4,6-dimethylpyridine-3-carbonitrile
CID 950785
6-[2-(4-Chlorophenyl)-2-oxoethoxy]-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 1919977
3-Cyano-6-(3-methoxyphenyl)-2-pyridinyl 4-chlorobenzenecarboxylate
CID 2767159
4,6-Dimethyl-2-[2-(4-methylphenyl)-2-oxoethoxy]pyridine-3-carbonitrile
CID 951167
3-Cyano-6-(4-methoxyphenyl)-2-pyridinyl 2,6-dichlorobenzenecarboxylate
CID 2767152
2-[2-(4-Methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2728490
(E)-3-(2-chloro-6-fluoro-3-quinolyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 73291912
6-(4-Benzoylphenoxy)-3-chloro-pyridine-2-carbonitrile
CID 511932
2-[4-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone
CID 1484806
2-[2-(4-Chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2728488

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 10873991) is 6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(C(=O)COc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is QRUZPDUQUPJNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O3/c1-30-16-8-4-14(5-9-16)20(29)12-31-21-17(11-27)18(22(24,25)26)10-19(28-21)13-2-6-15(23)7-3-13/h2-10H,12H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 446.81 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 10873991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).