[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate

C20H19F3N2O4 — CID 7132821

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H19F3N2O4/c1-13(26)24-17(14-6-3-2-4-7-14)11-19(28)29-12-18(27)25-16-9-5-8-15(10-16)20(21,22)23/h2-10,17H,11-12H2,1H3,(H,24,26)(H,25,27)/t17-/m0/s1
InChIKeyHMVYRWRWWJAFHS-KRWDZBQOSA-N
MW408.38 g/mol
LogP3.45
Rot. Bonds7

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate (PubChem CID 7132821) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate
PubChem CID7132821
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H19F3N2O4/c1-13(26)24-17(14-6-3-2-4-7-14)11-19(28)29-12-18(27)25-16-9-5-8-15(10-16)20(21,22)23/h2-10,17H,11-12H2,1H3,(H,24,26)(H,25,27)/t17-/m0/s1
InChIKeyHMVYRWRWWJAFHS-KRWDZBQOSA-N
XLogP3.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132855
N-[3-oxo-1-phenyl-3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]propyl]acetamide
CID 56777609
[2-(naphthalen-2-ylamino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132916
[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132987
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 2120872
[2-oxo-2-(4-phenylanilino)ethyl] 3-acetamido-3-phenylpropanoate
CID 5180670
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132896
ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate
CID 55394890
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132999
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913496
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 8526775

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate (CID 7132821) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@@H](CC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate?
The InChIKey is HMVYRWRWWJAFHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-13(26)24-17(14-6-3-2-4-7-14)11-19(28)29-12-18(27)25-16-9-5-8-15(10-16)20(21,22)23/h2-10,17H,11-12H2,1H3,(H,24,26)(H,25,27)/t17-/m0/s1.
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate has a molecular weight of 408.38 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 7132821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).