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

C21H17F3N2O2 — CID 122362688

IUPAC2-(3-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCOc1cccc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)c1
InChIInChI=1S/C21H17F3N2O2/c1-13-6-8-14(9-7-13)17-11-20(21(22,23)24,26-19(27)18(17)12-25)15-4-3-5-16(10-15)28-2/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyVAIQMICSZYVISL-UHFFFAOYSA-N
MW386.37 g/mol
LogP4.26
Rot. Bonds3

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

2-(3-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362688) has the molecular formula C21H17F3N2O2 and a molecular weight of 386.37 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362688
Molecular FormulaC21H17F3N2O2
Molecular Weight386.37 g/mol
Exact Mass386.12
IUPAC Name2-(3-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCOc1cccc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)c1
InChIInChI=1S/C21H17F3N2O2/c1-13-6-8-14(9-7-13)17-11-20(21(22,23)24,26-19(27)18(17)12-25)15-4-3-5-16(10-15)28-2/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyVAIQMICSZYVISL-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 2-(3-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362688) is 2-(3-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is COc1cccc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is VAIQMICSZYVISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2/c1-13-6-8-14(9-7-13)17-11-20(21(22,23)24,26-19(27)18(17)12-25)15-4-3-5-16(10-15)28-2/h3-10H,11H2,1-2H3,(H,26,27).
What are the key properties of 2-(3-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
2-(3-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-(3-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).