[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate

C22H21F3N2O6 — CID 55326763

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H21F3N2O6/c1-14(26-19(28)12-5-15-3-8-17(31-2)9-4-15)21(30)32-13-20(29)27-16-6-10-18(11-7-16)33-22(23,24)25/h3-12,14H,13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyUGOMTGFLCRVQBS-UHFFFAOYSA-N
MW466.41 g/mol
LogP3.29
Rot. Bonds9

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate (PubChem CID 55326763) has the molecular formula C22H21F3N2O6 and a molecular weight of 466.41 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
PubChem CID55326763
Molecular FormulaC22H21F3N2O6
Molecular Weight466.41 g/mol
Exact Mass466.14
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H21F3N2O6/c1-14(26-19(28)12-5-15-3-8-17(31-2)9-4-15)21(30)32-13-20(29)27-16-6-10-18(11-7-16)33-22(23,24)25/h3-12,14H,13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyUGOMTGFLCRVQBS-UHFFFAOYSA-N
XLogP3.29
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326489
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55927542
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607597
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573583
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326576
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9166572
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 31975754
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42903791
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939992
2-(4-methoxyphenoxy)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711310
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55326556
(E)-3-(4-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 954315

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate (CID 55326763) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate is COc1ccc(C=CC(=O)NC(C)C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The InChIKey is UGOMTGFLCRVQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O6/c1-14(26-19(28)12-5-15-3-8-17(31-2)9-4-15)21(30)32-13-20(29)27-16-6-10-18(11-7-16)33-22(23,24)25/h3-12,14H,13H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate has a molecular weight of 466.41 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 55326763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).