[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate

C21H20F3NO4 — CID 7434203

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H20F3NO4/c1-20(2,3)19(28)25-16-9-7-13(8-10-16)17(26)12-29-18(27)14-5-4-6-15(11-14)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyURAVLKBAVNYFHC-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.73
Rot. Bonds5

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate (PubChem CID 7434203) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
PubChem CID7434203
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H20F3NO4/c1-20(2,3)19(28)25-16-9-7-13(8-10-16)17(26)12-29-18(27)14-5-4-6-15(11-14)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyURAVLKBAVNYFHC-UHFFFAOYSA-N
XLogP4.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7432714
[2-(4-acetylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504453
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate
CID 7432891
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7432130
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-bromobenzoate
CID 7433917
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
[2-(4-acetamidophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520958
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(methoxymethyl)benzoate
CID 9064741
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 41121857
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7432871

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate (CID 7434203) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate is CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is URAVLKBAVNYFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-20(2,3)19(28)25-16-9-7-13(8-10-16)17(26)12-29-18(27)14-5-4-6-15(11-14)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28).
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 407.39 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 7434203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).