[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate

C22H22F3NO4 — CID 7227194

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H22F3NO4/c1-2-3-15-4-6-16(7-5-15)19(27)12-13-21(29)30-14-20(28)26-18-10-8-17(9-11-18)22(23,24)25/h4-11H,2-3,12-14H2,1H3,(H,26,28)
InChIKeyYOAJXFGKJKCKGU-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.80
Rot. Bonds9

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate (PubChem CID 7227194) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate
PubChem CID7227194
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H22F3NO4/c1-2-3-15-4-6-16(7-5-15)19(27)12-13-21(29)30-14-20(28)26-18-10-8-17(9-11-18)22(23,24)25/h4-11H,2-3,12-14H2,1H3,(H,26,28)
InChIKeyYOAJXFGKJKCKGU-UHFFFAOYSA-N
XLogP4.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227164
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227096
[2-(4-ethylanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198194
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7265430
[2-oxo-2-(4-propylphenyl)ethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880376
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7265443
[2-(4-acetylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate
CID 8506747
methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate
CID 40724039
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7764445
[2-(4-fluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133158
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27916887
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate (CID 7227194) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate is CCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate?
The InChIKey is YOAJXFGKJKCKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-2-3-15-4-6-16(7-5-15)19(27)12-13-21(29)30-14-20(28)26-18-10-8-17(9-11-18)22(23,24)25/h4-11H,2-3,12-14H2,1H3,(H,26,28).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate has a molecular weight of 421.42 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate is sourced from PubChem (CID 7227194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).