1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C34H25F3N2O2 — CID 67339496

IUPAC1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C34H25F3N2O2/c1-22-8-9-27(23(2)18-22)21-39-32(19-31(34(35,36)37)30(20-38)33(39)40)26-12-16-29(17-13-26)41-28-14-10-25(11-15-28)24-6-4-3-5-7-24/h3-19H,21H2,1-2H3
InChIKeyVKUIXROAODRHFV-UHFFFAOYSA-N
MW550.58 g/mol
LogP8.53
Rot. Bonds6

About 1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67339496) has the molecular formula C34H25F3N2O2 and a molecular weight of 550.58 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID67339496
Molecular FormulaC34H25F3N2O2
Molecular Weight550.58 g/mol
Exact Mass550.19
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C34H25F3N2O2/c1-22-8-9-27(23(2)18-22)21-39-32(19-31(34(35,36)37)30(20-38)33(39)40)26-12-16-29(17-13-26)41-28-14-10-25(11-15-28)24-6-4-3-5-7-24/h3-19H,21H2,1-2H3
InChIKeyVKUIXROAODRHFV-UHFFFAOYSA-N
XLogP8.53
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile
CID 87361857
1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340602
1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338790
N-benzyl-3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzamide
CID 11570766
6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10287813
3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide
CID 11621475
1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10311824
1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338831
1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 143213596
methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate
CID 67338946
(E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid
CID 69237268
1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;N-methylmethanamine
CID 143213595

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67339496) is 1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(Cn2c(-c3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is VKUIXROAODRHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F3N2O2/c1-22-8-9-27(23(2)18-22)21-39-32(19-31(34(35,36)37)30(20-38)33(39)40)26-12-16-29(17-13-26)41-28-14-10-25(11-15-28)24-6-4-3-5-7-24/h3-19H,21H2,1-2H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 550.58 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67339496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).