2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate

C26H24F3NO2 — CID 166444882

IUPAC2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate
SMILESC=CCC(C(=O)OCC(F)(F)F)(c1ccccc1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H24F3NO2/c1-2-18-25(22-14-8-4-9-15-22,24(31)32-20-26(27,28)29)30(23-16-10-5-11-17-23)19-21-12-6-3-7-13-21/h2-17H,1,18-20H2
InChIKeyAFXNZYUXLIEYJT-UHFFFAOYSA-N
MW439.48 g/mol
LogP6.27
Rot. Bonds9

About 2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate

2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate (PubChem CID 166444882) has the molecular formula C26H24F3NO2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate
PubChem CID166444882
Molecular FormulaC26H24F3NO2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate
SMILESC=CCC(C(=O)OCC(F)(F)F)(c1ccccc1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H24F3NO2/c1-2-18-25(22-14-8-4-9-15-22,24(31)32-20-26(27,28)29)30(23-16-10-5-11-17-23)19-21-12-6-3-7-13-21/h2-17H,1,18-20H2
InChIKeyAFXNZYUXLIEYJT-UHFFFAOYSA-N
XLogP6.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Phenylpiperazin-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate;hydrochloride
CID 45264309
[2-(4-Fluoroanilino)-2-oxoethyl] 2,2-diphenylacetate
CID 1711230
N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine ethyl ester
CID 59242
Glycine, N-(2-(diethylamino)ethyl)-N,2-diphenyl-, ethyl ester
CID 59464
Glycine, N-(2-(diethylamino)ethyl)-N,2-diphenyl-, butyl ester
CID 59710
N-(2-(Diethylamino)ethyl)-N,2-diphenylglycine isopentyl ester
CID 59738
N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine propyl ester
CID 60416
Frabuprofen hydrochloride
CID 204090
Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, 2-(4-phenyl-1-piperazinyl)ethyl ester, monohydrochloride
CID 204092
N-Phenyl-N-phenylacetylaminophenylacetic acid methyl ester
CID 3068539
Glycine, N,2-diphenyl-N-(phenylacetyl)-
CID 3068542
Glycine, N,2-diphenyl-N-(phenylacetyl)-, ethyl ester
CID 3068543

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate (CID 166444882) is 2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate is C=CCC(C(=O)OCC(F)(F)F)(c1ccccc1)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate?
The InChIKey is AFXNZYUXLIEYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO2/c1-2-18-25(22-14-8-4-9-15-22,24(31)32-20-26(27,28)29)30(23-16-10-5-11-17-23)19-21-12-6-3-7-13-21/h2-17H,1,18-20H2.
What are the key properties of 2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate?
2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate has a molecular weight of 439.48 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate is sourced from PubChem (CID 166444882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).