[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate

C20H16BrF3N2O4 — CID 6216226

IUPAC[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc(Br)c1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H16BrF3N2O4/c1-11(30-17(28)8-5-12-3-2-4-13(21)9-12)20(29)25-10-16(27)26-15-7-6-14(22)18(23)19(15)24/h2-9,11H,10H2,1H3,(H,25,29)(H,26,27)/b8-5+
InChIKeySVDOHPOMHAIHAI-VMPITWQZSA-N
MW485.26 g/mol
LogP3.57
Rot. Bonds7

About [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 6216226) has the molecular formula C20H16BrF3N2O4 and a molecular weight of 485.26 g/mol. Its IUPAC name is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID6216226
Molecular FormulaC20H16BrF3N2O4
Molecular Weight485.26 g/mol
Exact Mass484.02
IUPAC Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc(Br)c1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H16BrF3N2O4/c1-11(30-17(28)8-5-12-3-2-4-13(21)9-12)20(29)25-10-16(27)26-15-7-6-14(22)18(23)19(15)24/h2-9,11H,10H2,1H3,(H,25,29)(H,26,27)/b8-5+
InChIKeySVDOHPOMHAIHAI-VMPITWQZSA-N
XLogP3.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.26
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 46629689
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611062
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 55496486
2-(3-acetylphenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 51141716
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808462
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2,4-dimethylbenzoate
CID 6915116
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663099
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 55378824
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
(2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 40811109
2-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide;hydrochloride
CID 119268558
[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2672177

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 6216226) is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1cccc(Br)c1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is SVDOHPOMHAIHAI-VMPITWQZSA-N. The full InChI is InChI=1S/C20H16BrF3N2O4/c1-11(30-17(28)8-5-12-3-2-4-13(21)9-12)20(29)25-10-16(27)26-15-7-6-14(22)18(23)19(15)24/h2-9,11H,10H2,1H3,(H,25,29)(H,26,27)/b8-5+.
What are the key properties of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 485.26 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 6216226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).