[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C22H18F3N3O6 — CID 42984656

IUPAC[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H18F3N3O6/c1-11(21(32)26-10-16(29)27-15-7-6-14(23)19(24)20(15)25)34-22(33)12-2-4-13(5-3-12)28-17(30)8-9-18(28)31/h2-7,11H,8-10H2,1H3,(H,26,32)(H,27,29)
InChIKeyTVBDTXXWMMEHIS-UHFFFAOYSA-N
MW477.40 g/mol
LogP2.06
Rot. Bonds7

About [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 42984656) has the molecular formula C22H18F3N3O6 and a molecular weight of 477.40 g/mol. Its IUPAC name is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID42984656
Molecular FormulaC22H18F3N3O6
Molecular Weight477.40 g/mol
Exact Mass477.11
IUPAC Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H18F3N3O6/c1-11(21(32)26-10-16(29)27-15-7-6-14(23)19(24)20(15)25)34-22(33)12-2-4-13(5-3-12)28-17(30)8-9-18(28)31/h2-7,11H,8-10H2,1H3,(H,26,32)(H,27,29)
InChIKeyTVBDTXXWMMEHIS-UHFFFAOYSA-N
XLogP2.06
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2672177
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate
CID 166413628
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2,4-dimethylbenzoate
CID 6915116
1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42981521
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731909
[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] 2-fluoro-4-methoxybenzoate
CID 55378824
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204262
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731783
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51903908
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949869

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 42984656) is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is CC(OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)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] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is TVBDTXXWMMEHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O6/c1-11(21(32)26-10-16(29)27-15-7-6-14(23)19(24)20(15)25)34-22(33)12-2-4-13(5-3-12)28-17(30)8-9-18(28)31/h2-7,11H,8-10H2,1H3,(H,26,32)(H,27,29).
What are the key properties of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 477.40 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 42984656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).