4-(4-Methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

C26H19F3N2O2 — CID 122362702

IUPAC4-(4-methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCC1=CC=C(C=C1)C2=C(C(=O)NC(C2)(C3=CC=C(C=C3)OC4=CC=CC=C4)C(F)(F)F)C#N
InChIInChI=1S/C26H19F3N2O2/c1-17-7-9-18(10-8-17)22-15-25(26(27,28)29,31-24(32)23(22)16-30)19-11-13-21(14-12-19)33-20-5-3-2-4-6-20/h2-14H,15H2,1H3,(H,31,32)
InChIKeyDBURRHDDIZWLSV-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.60
Rot. Bonds4

About 4-(4-Methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

4-(4-Methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362702) has the molecular formula C26H19F3N2O2 and a molecular weight of 448.40 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-Methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362702
Molecular FormulaC26H19F3N2O2
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name4-(4-methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCC1=CC=C(C=C1)C2=C(C(=O)NC(C2)(C3=CC=C(C=C3)OC4=CC=CC=C4)C(F)(F)F)C#N
InChIInChI=1S/C26H19F3N2O2/c1-17-7-9-18(10-8-17)22-15-25(26(27,28)29,31-24(32)23(22)16-30)19-11-13-21(14-12-19)33-20-5-3-2-4-6-20/h2-14H,15H2,1H3,(H,31,32)
InChIKeyDBURRHDDIZWLSV-UHFFFAOYSA-N
XLogP5.60
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity792

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 86290974
(2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 71581583
4-[4-(Difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 78121022
4-(4-Methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 78121060
4-(4-Methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
CID 78121061
2-(4-Butoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 89599410
2-(4-Methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362689
4-(4-Methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362693
2-[4-(3-Methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362695
2-[4-(4-Methoxyphenyl)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362697
4-(4-methylphenyl)-6-oxo-N-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122362713
4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122362715

Frequently Asked Questions

What is the IUPAC name of 4-(4-Methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 4-(4-Methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362702) is 4-(4-methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 4-(4-Methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 4-(4-Methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is CC1=CC=C(C=C1)C2=C(C(=O)NC(C2)(C3=CC=C(C=C3)OC4=CC=CC=C4)C(F)(F)F)C#N.
What is the InChIKey of 4-(4-Methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is DBURRHDDIZWLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O2/c1-17-7-9-18(10-8-17)22-15-25(26(27,28)29,31-24(32)23(22)16-30)19-11-13-21(14-12-19)33-20-5-3-2-4-6-20/h2-14H,15H2,1H3,(H,31,32).
What are the key properties of 4-(4-Methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
4-(4-Methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 448.40 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-Methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).