[3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate

C20H17F3N2O4 — CID 67339693

IUPAC[3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate
SMILESCC(=O)OCC(=O)Cn1c(-c2cc(C)cc(C)c2)cc(C(F)(F)F)c(C#N)c1=O
InChIInChI=1S/C20H17F3N2O4/c1-11-4-12(2)6-14(5-11)18-7-17(20(21,22)23)16(8-24)19(28)25(18)9-15(27)10-29-13(3)26/h4-7H,9-10H2,1-3H3
InChIKeyAZPSRBPRFQJMMD-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.15
Rot. Bonds5

About [3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate

[3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate (PubChem CID 67339693) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is [3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate
PubChem CID67339693
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name[3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate
SMILESCC(=O)OCC(=O)Cn1c(-c2cc(C)cc(C)c2)cc(C(F)(F)F)c(C#N)c1=O
InChIInChI=1S/C20H17F3N2O4/c1-11-4-12(2)6-14(5-11)18-7-17(20(21,22)23)16(8-24)19(28)25(18)9-15(27)10-29-13(3)26/h4-7H,9-10H2,1-3H3
InChIKeyAZPSRBPRFQJMMD-UHFFFAOYSA-N
XLogP3.15
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340399
6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile
CID 87958234
6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340270
1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340602
methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate
CID 67338946
1-[(3-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340516
6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10287813
2-cyano-5-methyl-3-(trifluoromethyl)benzamide
CID 171031445
1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67341009
ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate
CID 59726341
(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-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338790

Frequently Asked Questions

What is the IUPAC name of [3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate?
The IUPAC name of [3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate (CID 67339693) is [3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate.
What is the SMILES notation for [3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate?
The canonical SMILES for [3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate is CC(=O)OCC(=O)Cn1c(-c2cc(C)cc(C)c2)cc(C(F)(F)F)c(C#N)c1=O.
What is the InChIKey of [3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate?
The InChIKey is AZPSRBPRFQJMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-11-4-12(2)6-14(5-11)18-7-17(20(21,22)23)16(8-24)19(28)25(18)9-15(27)10-29-13(3)26/h4-7H,9-10H2,1-3H3.
What are the key properties of [3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate?
[3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate has a molecular weight of 406.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-cyano-6-(3,5-dimethylphenyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-oxopropyl] acetate is sourced from PubChem (CID 67339693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).