2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

C21H17F3N2O2 — CID 122362689

IUPAC2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCOc1ccc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cc1
InChIInChI=1S/C21H17F3N2O2/c1-13-3-5-14(6-4-13)17-11-20(21(22,23)24,26-19(27)18(17)12-25)15-7-9-16(28-2)10-8-15/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyJWJSLVALDGJEQA-UHFFFAOYSA-N
MW386.37 g/mol
LogP4.26
Rot. Bonds3

About 2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362689) has the molecular formula C21H17F3N2O2 and a molecular weight of 386.37 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362689
Molecular FormulaC21H17F3N2O2
Molecular Weight386.37 g/mol
Exact Mass386.12
IUPAC Name2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCOc1ccc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cc1
InChIInChI=1S/C21H17F3N2O2/c1-13-3-5-14(6-4-13)17-11-20(21(22,23)24,26-19(27)18(17)12-25)15-7-9-16(28-2)10-8-15/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyJWJSLVALDGJEQA-UHFFFAOYSA-N
XLogP4.26
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methoxyphenyl)phenyl]ethyl]amino}pentanamide
CID 23648302
1,2-Dihydro-6-(4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-3-pyridinecarbonitrile
CID 948702
(2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 86290974
(2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 71581583
4-[4-(Difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 78121022
4-(4-Methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 78121060
4-(4-Methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
CID 78121061
2-(4-Butoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 89599410
4-(4-Methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362693
2-[4-(3-Methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362695
2-[4-(4-Methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362697
4-(4-Methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362702

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362689) is 2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is COc1ccc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is JWJSLVALDGJEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2/c1-13-3-5-14(6-4-13)17-11-20(21(22,23)24,26-19(27)18(17)12-25)15-7-9-16(28-2)10-8-15/h3-10H,11H2,1-2H3,(H,26,27).
What are the key properties of 2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 386.37 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).