[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate

C20H16F3N3O3 — CID 7717161

IUPAC[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(F)c(F)c3F)cc2nc1C
InChIInChI=1S/C20H16F3N3O3/c1-9-10(2)25-16-8-12(4-6-14(16)24-9)20(28)29-11(3)19(27)26-15-7-5-13(21)17(22)18(15)23/h4-8,11H,1-3H3,(H,26,27)/t11-/m1/s1
InChIKeyFHUAXEBSQWDDNI-LLVKDONJSA-N
MW403.36 g/mol
LogP3.85
Rot. Bonds4

About [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 7717161) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID7717161
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(F)c(F)c3F)cc2nc1C
InChIInChI=1S/C20H16F3N3O3/c1-9-10(2)25-16-8-12(4-6-14(16)24-9)20(28)29-11(3)19(27)26-15-7-5-13(21)17(22)18(15)23/h4-8,11H,1-3H3,(H,26,27)/t11-/m1/s1
InChIKeyFHUAXEBSQWDDNI-LLVKDONJSA-N
XLogP3.85
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391508
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717075
[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391717
1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7523134
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949869
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717162
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8890043
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656670
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959161
[1-oxo-1-(propylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18092071
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959112

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (CID 7717161) is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is Cc1nc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(F)c(F)c3F)cc2nc1C.
What is the InChIKey of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is FHUAXEBSQWDDNI-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-9-10(2)25-16-8-12(4-6-14(16)24-9)20(28)29-11(3)19(27)26-15-7-5-13(21)17(22)18(15)23/h4-8,11H,1-3H3,(H,26,27)/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 403.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 7717161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).