[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate

C22H17F3N2O3 — CID 18288441

IUPAC[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc2ccccc2n1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O3/c1-14(21(29)27-18-7-4-6-16(13-18)22(23,24)25)30-20(28)12-11-17-10-9-15-5-2-3-8-19(15)26-17/h2-14H,1H3,(H,27,29)/b12-11+
InChIKeyPPSZJFNRHHRWJR-VAWYXSNFSA-N
MW414.38 g/mol
LogP4.84
Rot. Bonds5

About [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 18288441) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID18288441
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc2ccccc2n1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O3/c1-14(21(29)27-18-7-4-6-16(13-18)22(23,24)25)30-20(28)12-11-17-10-9-15-5-2-3-8-19(15)26-17/h2-14H,1H3,(H,27,29)/b12-11+
InChIKeyPPSZJFNRHHRWJR-VAWYXSNFSA-N
XLogP4.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.84
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

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 42973298
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40584808
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7861007
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970965
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylprop-2-enoate
CID 71953149
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55420521
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(furan-2-yl)prop-2-enoate
CID 3462787
[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 29379678
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46688045
[(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8851122
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852764
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate
CID 100842274

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate (CID 18288441) is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate is CC(OC(=O)/C=C/c1ccc2ccccc2n1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is PPSZJFNRHHRWJR-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c1-14(21(29)27-18-7-4-6-16(13-18)22(23,24)25)30-20(28)12-11-17-10-9-15-5-2-3-8-19(15)26-17/h2-14H,1H3,(H,27,29)/b12-11+.
What are the key properties of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 414.38 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 18288441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).