[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate

C19H16F4N2O5 — CID 55378824

IUPAC[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(F)c1
InChIInChI=1S/C19H16F4N2O5/c1-9(30-19(28)11-4-3-10(29-2)7-13(11)21)18(27)24-8-15(26)25-14-6-5-12(20)16(22)17(14)23/h3-7,9H,8H2,1-2H3,(H,24,27)(H,25,26)
InChIKeySUHAIYZIZRMAMV-UHFFFAOYSA-N
MW428.34 g/mol
LogP2.55
Rot. Bonds7

About [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate (PubChem CID 55378824) has the molecular formula C19H16F4N2O5 and a molecular weight of 428.34 g/mol. Its IUPAC name is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate
PubChem CID55378824
Molecular FormulaC19H16F4N2O5
Molecular Weight428.34 g/mol
Exact Mass428.10
IUPAC Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(F)c1
InChIInChI=1S/C19H16F4N2O5/c1-9(30-19(28)11-4-3-10(29-2)7-13(11)21)18(27)24-8-15(26)25-14-6-5-12(20)16(22)17(14)23/h3-7,9H,8H2,1-2H3,(H,24,27)(H,25,26)
InChIKeySUHAIYZIZRMAMV-UHFFFAOYSA-N
XLogP2.55
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887840
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2,4-dimethylbenzoate
CID 6915116
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611062
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975813
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887625
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 55323574
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975917
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976164
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975987
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490933
[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2672177
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976099

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate (CID 55378824) is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(F)c1.
What is the InChIKey of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate?
The InChIKey is SUHAIYZIZRMAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O5/c1-9(30-19(28)11-4-3-10(29-2)7-13(11)21)18(27)24-8-15(26)25-14-6-5-12(20)16(22)17(14)23/h3-7,9H,8H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate?
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate has a molecular weight of 428.34 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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] 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 55378824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).