[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate

C21H20F3NO4 — CID 2066871

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
SMILESCc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)cc1C
InChIInChI=1S/C21H20F3NO4/c1-13-7-8-15(11-14(13)2)18(26)12-29-20(28)10-9-19(27)25-17-6-4-3-5-16(17)21(22,23)24/h3-8,11H,9-10,12H2,1-2H3,(H,25,27)
InChIKeyYJNLGKYEUDCGIQ-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.47
Rot. Bonds7

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate (PubChem CID 2066871) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
PubChem CID2066871
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
SMILESCc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)cc1C
InChIInChI=1S/C21H20F3NO4/c1-13-7-8-15(11-14(13)2)18(26)12-29-20(28)10-9-19(27)25-17-6-4-3-5-16(17)21(22,23)24/h3-8,11H,9-10,12H2,1-2H3,(H,25,27)
InChIKeyYJNLGKYEUDCGIQ-UHFFFAOYSA-N
XLogP4.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
CID 2935695
4-(3,4-dimethylphenyl)-4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 41369771
4-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]butanamide
CID 9426763
[2-(2-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46611519
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4138289
[2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128199
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27237628
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128165
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8919136
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 19644735
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429563
N-[2-(trifluoromethyl)phenyl]-2-(2,4,5-trimethylphenoxy)acetamide
CID 112978103

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate (CID 2066871) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate is Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate?
The InChIKey is YJNLGKYEUDCGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-13-7-8-15(11-14(13)2)18(26)12-29-20(28)10-9-19(27)25-17-6-4-3-5-16(17)21(22,23)24/h3-8,11H,9-10,12H2,1-2H3,(H,25,27).
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate has a molecular weight of 407.39 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 2066871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).