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

C21H20BrF3N2O4 — CID 17261392

IUPAC[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
SMILESCc1c(Br)ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C21H20BrF3N2O4/c1-12-13(2)17(7-6-16(12)22)27-19(29)11-31-20(30)9-8-18(28)26-15-5-3-4-14(10-15)21(23,24)25/h3-7,10H,8-9,11H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyZGFTZRKCDQUHAL-UHFFFAOYSA-N
MW501.30 g/mol
LogP4.99
Rot. Bonds7

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

[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate (PubChem CID 17261392) has the molecular formula C21H20BrF3N2O4 and a molecular weight of 501.30 g/mol. Its IUPAC name is [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Name[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
PubChem CID17261392
Molecular FormulaC21H20BrF3N2O4
Molecular Weight501.30 g/mol
Exact Mass500.06
IUPAC Name[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
SMILESCc1c(Br)ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C21H20BrF3N2O4/c1-12-13(2)17(7-6-16(12)22)27-19(29)11-31-20(30)9-8-18(28)26-15-5-3-4-14(10-15)21(23,24)25/h3-7,10H,8-9,11H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyZGFTZRKCDQUHAL-UHFFFAOYSA-N
XLogP4.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.30
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 29484980
butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate
CID 17260342
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate
CID 17261039
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 42966409
[2-(3-methylanilino)-2-oxoethyl] 4-(2-ethylanilino)-4-oxobutanoate
CID 9067637
2-(4-bromo-2,6-dimethylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17197570
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913496
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132821
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853946
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
CID 17257992

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate?
The IUPAC name of [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate (CID 17261392) is [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate is Cc1c(Br)ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate?
The InChIKey is ZGFTZRKCDQUHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N2O4/c1-12-13(2)17(7-6-16(12)22)27-19(29)11-31-20(30)9-8-18(28)26-15-5-3-4-14(10-15)21(23,24)25/h3-7,10H,8-9,11H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate?
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate has a molecular weight of 501.30 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 17261392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).