3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one

C21H18F3NO — CID 12879369

IUPAC3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESCc1ccc(-c2cn(C)cc(-c3cccc(C(F)(F)F)c3)c2=O)cc1C
InChIInChI=1S/C21H18F3NO/c1-13-7-8-16(9-14(13)2)19-12-25(3)11-18(20(19)26)15-5-4-6-17(10-15)21(22,23)24/h4-12H,1-3H3
InChIKeyKQZJTTJVNZENGS-UHFFFAOYSA-N
MW357.38 g/mol
LogP5.35
Rot. Bonds2

About 3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one

3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one (PubChem CID 12879369) has the molecular formula C21H18F3NO and a molecular weight of 357.38 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
PubChem CID12879369
Molecular FormulaC21H18F3NO
Molecular Weight357.38 g/mol
Exact Mass357.13
IUPAC Name3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESCc1ccc(-c2cn(C)cc(-c3cccc(C(F)(F)F)c3)c2=O)cc1C
InChIInChI=1S/C21H18F3NO/c1-13-7-8-16(9-14(13)2)19-12-25(3)11-18(20(19)26)15-5-4-6-17(10-15)21(22,23)24/h4-12H,1-3H3
InChIKeyKQZJTTJVNZENGS-UHFFFAOYSA-N
XLogP5.35
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.38
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one (CID 12879369) is 3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one is Cc1ccc(-c2cn(C)cc(-c3cccc(C(F)(F)F)c3)c2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The InChIKey is KQZJTTJVNZENGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO/c1-13-7-8-16(9-14(13)2)19-12-25(3)11-18(20(19)26)15-5-4-6-17(10-15)21(22,23)24/h4-12H,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one has a molecular weight of 357.38 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one is sourced from PubChem (CID 12879369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).