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

C19H16ClF3N2O4 — CID 70688922

IUPAC5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCC(C)C(NC(=O)c1cc(Cl)ccc1C(F)(F)F)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16ClF3N2O4/c1-10(2)16(17(26)11-3-6-13(7-4-11)25(28)29)24-18(27)14-9-12(20)5-8-15(14)19(21,22)23/h3-10,16H,1-2H3,(H,24,27)
InChIKeySJAIVGYRWIRMMF-UHFFFAOYSA-N
MW428.79 g/mol
LogP4.90
Rot. Bonds6

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

5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 70688922) has the molecular formula C19H16ClF3N2O4 and a molecular weight of 428.79 g/mol. Its IUPAC name is 5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID70688922
Molecular FormulaC19H16ClF3N2O4
Molecular Weight428.79 g/mol
Exact Mass428.08
IUPAC Name5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCC(C)C(NC(=O)c1cc(Cl)ccc1C(F)(F)F)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16ClF3N2O4/c1-10(2)16(17(26)11-3-6-13(7-4-11)25(28)29)24-18(27)14-9-12(20)5-8-15(14)19(21,22)23/h3-10,16H,1-2H3,(H,24,27)
InChIKeySJAIVGYRWIRMMF-UHFFFAOYSA-N
XLogP4.90
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.79
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide (CID 70688922) is 5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide is CC(C)C(NC(=O)c1cc(Cl)ccc1C(F)(F)F)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is SJAIVGYRWIRMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O4/c1-10(2)16(17(26)11-3-6-13(7-4-11)25(28)29)24-18(27)14-9-12(20)5-8-15(14)19(21,22)23/h3-10,16H,1-2H3,(H,24,27).
What are the key properties of 5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide?
5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 428.79 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 70688922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).