N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide

C20H16F4N2O2 — CID 86293485

IUPACN-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H16F4N2O2/c1-11(2)17(18(27)13-8-6-12(10-25)7-9-13)26-19(28)16-14(20(22,23)24)4-3-5-15(16)21/h3-9,11,17H,1-2H3,(H,26,28)
InChIKeyYGQNCBYGYXQXMI-UHFFFAOYSA-N
MW392.35 g/mol
LogP4.35
Rot. Bonds5

About N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide

N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide (PubChem CID 86293485) has the molecular formula C20H16F4N2O2 and a molecular weight of 392.35 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide
PubChem CID86293485
Molecular FormulaC20H16F4N2O2
Molecular Weight392.35 g/mol
Exact Mass392.11
IUPAC NameN-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H16F4N2O2/c1-11(2)17(18(27)13-8-6-12(10-25)7-9-13)26-19(28)16-14(20(22,23)24)4-3-5-15(16)21/h3-9,11,17H,1-2H3,(H,26,28)
InChIKeyYGQNCBYGYXQXMI-UHFFFAOYSA-N
XLogP4.35
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide (CID 86293485) is N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide is CC(C)C(NC(=O)c1c(F)cccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The InChIKey is YGQNCBYGYXQXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O2/c1-11(2)17(18(27)13-8-6-12(10-25)7-9-13)26-19(28)16-14(20(22,23)24)4-3-5-15(16)21/h3-9,11,17H,1-2H3,(H,26,28).
What are the key properties of N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide has a molecular weight of 392.35 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 86293485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).