[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate

C17H13F3N2O3 — CID 55739909

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccccn1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)12-4-6-14(7-5-12)22-15(23)11-25-16(24)9-8-13-3-1-2-10-21-13/h1-10H,11H2,(H,22,23)
InChIKeyFZUOPHXYXVYXMX-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.30
Rot. Bonds5

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate (PubChem CID 55739909) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate
PubChem CID55739909
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccccn1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)12-4-6-14(7-5-12)22-15(23)11-25-16(24)9-8-13-3-1-2-10-21-13/h1-10H,11H2,(H,22,23)
InChIKeyFZUOPHXYXVYXMX-UHFFFAOYSA-N
XLogP3.30
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 2508704
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668892
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602805
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4304766
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate
CID 78815301
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-fluorophenoxy)acetate
CID 7842388
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate
CID 55739751
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 41223777
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907545

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate (CID 55739909) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate is O=C(COC(=O)C=Cc1ccccn1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate?
The InChIKey is FZUOPHXYXVYXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c18-17(19,20)12-4-6-14(7-5-12)22-15(23)11-25-16(24)9-8-13-3-1-2-10-21-13/h1-10H,11H2,(H,22,23).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate has a molecular weight of 350.30 g/mol, XLogP of 3.30, 5 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] 3-pyridin-2-ylprop-2-enoate is sourced from PubChem (CID 55739909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).