[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate

C15H12F3N3O3 — CID 7950106

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cn1
InChIInChI=1S/C15H12F3N3O3/c1-7-5-20-11(6-19-7)15(23)24-8(2)14(22)21-10-4-3-9(16)12(17)13(10)18/h3-6,8H,1-2H3,(H,21,22)/t8-/m0/s1
InChIKeyQQSPCOVITUXFDV-QMMMGPOBSA-N
MW339.27 g/mol
LogP2.39
Rot. Bonds4

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate (PubChem CID 7950106) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate
PubChem CID7950106
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cn1
InChIInChI=1S/C15H12F3N3O3/c1-7-5-20-11(6-19-7)15(23)24-8(2)14(22)21-10-4-3-9(16)12(17)13(10)18/h3-6,8H,1-2H3,(H,21,22)/t8-/m0/s1
InChIKeyQQSPCOVITUXFDV-QMMMGPOBSA-N
XLogP2.39
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 6915245
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 18078044
1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] quinoline-2-carboxylate
CID 46790445
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837917
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 2637976
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950114
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 2587142
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949869
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915
[1-(cyclopentylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 6915447

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate (CID 7950106) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cn1.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate?
The InChIKey is QQSPCOVITUXFDV-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c1-7-5-20-11(6-19-7)15(23)24-8(2)14(22)21-10-4-3-9(16)12(17)13(10)18/h3-6,8H,1-2H3,(H,21,22)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate has a molecular weight of 339.27 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7950106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).