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

C24H23F3N2O — CID 122362687

IUPAC2-(4-tert-butylphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)NC(c3ccc(C(C)(C)C)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C24H23F3N2O/c1-15-5-7-16(8-6-15)19-13-23(24(25,26)27,29-21(30)20(19)14-28)18-11-9-17(10-12-18)22(2,3)4/h5-12H,13H2,1-4H3,(H,29,30)
InChIKeySWGRXKTWGGZGSR-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.55
Rot. Bonds2

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

2-(4-tert-butylphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362687) has the molecular formula C24H23F3N2O and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362687
Molecular FormulaC24H23F3N2O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name2-(4-tert-butylphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)NC(c3ccc(C(C)(C)C)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C24H23F3N2O/c1-15-5-7-16(8-6-15)19-13-23(24(25,26)27,29-21(30)20(19)14-28)18-11-9-17(10-12-18)22(2,3)4/h5-12H,13H2,1-4H3,(H,29,30)
InChIKeySWGRXKTWGGZGSR-UHFFFAOYSA-N
XLogP5.55
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362687) is 2-(4-tert-butylphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is Cc1ccc(C2=C(C#N)C(=O)NC(c3ccc(C(C)(C)C)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is SWGRXKTWGGZGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O/c1-15-5-7-16(8-6-15)19-13-23(24(25,26)27,29-21(30)20(19)14-28)18-11-9-17(10-12-18)22(2,3)4/h5-12H,13H2,1-4H3,(H,29,30).
What are the key properties of 2-(4-tert-butylphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
2-(4-tert-butylphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 412.46 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).