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

C20H16ClF3N2O2 — CID 70682603

IUPAC5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCC(C)C(NC(=O)c1cc(Cl)ccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H16ClF3N2O2/c1-11(2)17(18(27)13-5-3-12(10-25)4-6-13)26-19(28)15-9-14(21)7-8-16(15)20(22,23)24/h3-9,11,17H,1-2H3,(H,26,28)
InChIKeyGDCSGNPQQSANAH-UHFFFAOYSA-N
MW408.81 g/mol
LogP4.87
Rot. Bonds5

About 5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide

5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 70682603) has the molecular formula C20H16ClF3N2O2 and a molecular weight of 408.81 g/mol. Its IUPAC name is 5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID70682603
Molecular FormulaC20H16ClF3N2O2
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCC(C)C(NC(=O)c1cc(Cl)ccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H16ClF3N2O2/c1-11(2)17(18(27)13-5-3-12(10-25)4-6-13)26-19(28)15-9-14(21)7-8-16(15)20(22,23)24/h3-9,11,17H,1-2H3,(H,26,28)
InChIKeyGDCSGNPQQSANAH-UHFFFAOYSA-N
XLogP4.87
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3R)-3-{[2-(4-chlorophenyl)-2-oxoethyl]amino}butyl]benzamide
CID 23647082
Dipeptidyl nitrile inhibitor, 7
CID 44224117
Dipeptidyl nitrile inhibitor, 8
CID 44224118
Dipeptidyl nitrile inhibitor, 9
CID 44224119
Dipeptidyl nitrile inhibitor, 11
CID 44224121
Dipeptidyl nitrile inhibitor, 12
CID 44224122
Dipeptidyl nitrile inhibitor, 13
CID 44224123
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-4-(trifluoromethyl)benzamide
CID 11589093
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 24758172
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 24758176
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-difluorobenzamide
CID 24758297
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 24759191

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide (CID 70682603) is 5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide is CC(C)C(NC(=O)c1cc(Cl)ccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is GDCSGNPQQSANAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2/c1-11(2)17(18(27)13-5-3-12(10-25)4-6-13)26-19(28)15-9-14(21)7-8-16(15)20(22,23)24/h3-9,11,17H,1-2H3,(H,26,28).
What are the key properties of 5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide?
5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 408.81 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 70682603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).