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

C25H25F3N2O — CID 122362699

IUPAC4-(4-methylphenyl)-6-oxo-2-(4-pentylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCCCCCc1ccc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cc1
InChIInChI=1S/C25H25F3N2O/c1-3-4-5-6-18-9-13-20(14-10-18)24(25(26,27)28)15-21(22(16-29)23(31)30-24)19-11-7-17(2)8-12-19/h7-14H,3-6,15H2,1-2H3,(H,30,31)
InChIKeyUAVKYOTVUULMOY-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.98
Rot. Bonds6

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

4-(4-methylphenyl)-6-oxo-2-(4-pentylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362699) has the molecular formula C25H25F3N2O and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-oxo-2-(4-pentylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-oxo-2-(4-pentylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362699
Molecular FormulaC25H25F3N2O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name4-(4-methylphenyl)-6-oxo-2-(4-pentylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCCCCCc1ccc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cc1
InChIInChI=1S/C25H25F3N2O/c1-3-4-5-6-18-9-13-20(14-10-18)24(25(26,27)28)15-21(22(16-29)23(31)30-24)19-11-7-17(2)8-12-19/h7-14H,3-6,15H2,1-2H3,(H,30,31)
InChIKeyUAVKYOTVUULMOY-UHFFFAOYSA-N
XLogP5.98
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-6-oxo-2-(4-pentylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-6-oxo-2-(4-pentylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362699) is 4-(4-methylphenyl)-6-oxo-2-(4-pentylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-6-oxo-2-(4-pentylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-6-oxo-2-(4-pentylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is CCCCCc1ccc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-6-oxo-2-(4-pentylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is UAVKYOTVUULMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O/c1-3-4-5-6-18-9-13-20(14-10-18)24(25(26,27)28)15-21(22(16-29)23(31)30-24)19-11-7-17(2)8-12-19/h7-14H,3-6,15H2,1-2H3,(H,30,31).
What are the key properties of 4-(4-methylphenyl)-6-oxo-2-(4-pentylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
4-(4-methylphenyl)-6-oxo-2-(4-pentylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 426.48 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6-oxo-2-(4-pentylphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).