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

C27H21F3N2O2 — CID 122362697

IUPAC2-[4-(4-methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCOc1ccc(-c2ccc(C3(C(F)(F)F)CC(c4ccc(C)cc4)=C(C#N)C(=O)N3)cc2)cc1
InChIInChI=1S/C27H21F3N2O2/c1-17-3-5-20(6-4-17)23-15-26(27(28,29)30,32-25(33)24(23)16-31)21-11-7-18(8-12-21)19-9-13-22(34-2)14-10-19/h3-14H,15H2,1-2H3,(H,32,33)
InChIKeyQYBDWYUBHNPWBQ-UHFFFAOYSA-N
MW462.47 g/mol
LogP5.93
Rot. Bonds4

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

2-[4-(4-methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362697) has the molecular formula C27H21F3N2O2 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362697
Molecular FormulaC27H21F3N2O2
Molecular Weight462.47 g/mol
Exact Mass462.16
IUPAC Name2-[4-(4-methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCOc1ccc(-c2ccc(C3(C(F)(F)F)CC(c4ccc(C)cc4)=C(C#N)C(=O)N3)cc2)cc1
InChIInChI=1S/C27H21F3N2O2/c1-17-3-5-20(6-4-17)23-15-26(27(28,29)30,32-25(33)24(23)16-31)21-11-7-18(8-12-21)19-9-13-22(34-2)14-10-19/h3-14H,15H2,1-2H3,(H,32,33)
InChIKeyQYBDWYUBHNPWBQ-UHFFFAOYSA-N
XLogP5.93
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 2-[4-(4-methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362697) is 2-[4-(4-methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 2-[4-(4-methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is COc1ccc(-c2ccc(C3(C(F)(F)F)CC(c4ccc(C)cc4)=C(C#N)C(=O)N3)cc2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is QYBDWYUBHNPWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O2/c1-17-3-5-20(6-4-17)23-15-26(27(28,29)30,32-25(33)24(23)16-31)21-11-7-18(8-12-21)19-9-13-22(34-2)14-10-19/h3-14H,15H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-(4-methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
2-[4-(4-methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 462.47 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).