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

C25H18F3N3O — CID 122362700

IUPAC4-(4-methylphenyl)-6-oxo-2-(4-pyridin-2-ylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)NC(c3ccc(-c4ccccn4)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C25H18F3N3O/c1-16-5-7-17(8-6-16)20-14-24(25(26,27)28,31-23(32)21(20)15-29)19-11-9-18(10-12-19)22-4-2-3-13-30-22/h2-13H,14H2,1H3,(H,31,32)
InChIKeyADSGJCJBFIDIRG-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.31
Rot. Bonds3

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

4-(4-methylphenyl)-6-oxo-2-(4-pyridin-2-ylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362700) has the molecular formula C25H18F3N3O and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-oxo-2-(4-pyridin-2-ylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-oxo-2-(4-pyridin-2-ylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362700
Molecular FormulaC25H18F3N3O
Molecular Weight433.43 g/mol
Exact Mass433.14
IUPAC Name4-(4-methylphenyl)-6-oxo-2-(4-pyridin-2-ylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)NC(c3ccc(-c4ccccn4)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C25H18F3N3O/c1-16-5-7-17(8-6-16)20-14-24(25(26,27)28,31-23(32)21(20)15-29)19-11-9-18(10-12-19)22-4-2-3-13-30-22/h2-13H,14H2,1H3,(H,31,32)
InChIKeyADSGJCJBFIDIRG-UHFFFAOYSA-N
XLogP5.31
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-6-oxo-2-(4-pyridin-2-ylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-6-oxo-2-(4-pyridin-2-ylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362700) is 4-(4-methylphenyl)-6-oxo-2-(4-pyridin-2-ylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-6-oxo-2-(4-pyridin-2-ylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-6-oxo-2-(4-pyridin-2-ylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is Cc1ccc(C2=C(C#N)C(=O)NC(c3ccc(-c4ccccn4)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-6-oxo-2-(4-pyridin-2-ylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is ADSGJCJBFIDIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O/c1-16-5-7-17(8-6-16)20-14-24(25(26,27)28,31-23(32)21(20)15-29)19-11-9-18(10-12-19)22-4-2-3-13-30-22/h2-13H,14H2,1H3,(H,31,32).
What are the key properties of 4-(4-methylphenyl)-6-oxo-2-(4-pyridin-2-ylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
4-(4-methylphenyl)-6-oxo-2-(4-pyridin-2-ylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 433.43 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6-oxo-2-(4-pyridin-2-ylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).