[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate

C21H21F3N2O5 — CID 55315824

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O5/c1-13(2)18(26-19(28)14-6-4-3-5-7-14)20(29)30-12-17(27)25-15-8-10-16(11-9-15)31-21(22,23)24/h3-11,13,18H,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyRGZWAOLZPVODNN-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.52
Rot. Bonds8

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate (PubChem CID 55315824) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate
PubChem CID55315824
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O5/c1-13(2)18(26-19(28)14-6-4-3-5-7-14)20(29)30-12-17(27)25-15-8-10-16(11-9-15)31-21(22,23)24/h3-11,13,18H,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyRGZWAOLZPVODNN-UHFFFAOYSA-N
XLogP3.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate with MolForge

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Related Compounds

N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]benzamide
CID 8024166
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2583030
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582854
[2-(4-ethylanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305811
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582731
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16624894
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582658
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818671
[2-(ethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582740
4-methoxy-N-[3-methyl-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]benzamide
CID 4852669
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315761
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324482

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate (CID 55315824) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate is CC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate?
The InChIKey is RGZWAOLZPVODNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c1-13(2)18(26-19(28)14-6-4-3-5-7-14)20(29)30-12-17(27)25-15-8-10-16(11-9-15)31-21(22,23)24/h3-11,13,18H,12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate has a molecular weight of 438.40 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate is sourced from PubChem (CID 55315824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).