[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate

C29H26F3N3O5 — CID 42898383

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
SMILESCOc1ccccc1CNC(=O)COC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C29H26F3N3O5/c1-39-25-10-6-5-9-20(25)16-33-26(36)18-40-27(37)14-12-22-28(38)35(17-19-7-3-2-4-8-19)24-13-11-21(29(30,31)32)15-23(24)34-22/h2-11,13,15H,12,14,16-18H2,1H3,(H,33,36)
InChIKeyRYGFSGXAHDBULT-UHFFFAOYSA-N
MW553.54 g/mol
LogP4.26
Rot. Bonds10

About [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate (PubChem CID 42898383) has the molecular formula C29H26F3N3O5 and a molecular weight of 553.54 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
PubChem CID42898383
Molecular FormulaC29H26F3N3O5
Molecular Weight553.54 g/mol
Exact Mass553.18
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
SMILESCOc1ccccc1CNC(=O)COC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C29H26F3N3O5/c1-39-25-10-6-5-9-20(25)16-33-26(36)18-40-27(37)14-12-22-28(38)35(17-19-7-3-2-4-8-19)24-13-11-21(29(30,31)32)15-23(24)34-22/h2-11,13,15H,12,14,16-18H2,1H3,(H,33,36)
InChIKeyRYGFSGXAHDBULT-UHFFFAOYSA-N
XLogP4.26
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
CID 3444662
(3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
CID 3940799
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013869
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 7958312
ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98419373
N-[(2-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272108
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 20880758
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-hydroxyacetamide
CID 177370204
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 55503709
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 27971227
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995429
N-(benzylcarbamoyl)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3604261

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate (CID 42898383) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate is COc1ccccc1CNC(=O)COC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate?
The InChIKey is RYGFSGXAHDBULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O5/c1-39-25-10-6-5-9-20(25)16-33-26(36)18-40-27(37)14-12-22-28(38)35(17-19-7-3-2-4-8-19)24-13-11-21(29(30,31)32)15-23(24)34-22/h2-11,13,15H,12,14,16-18H2,1H3,(H,33,36).
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate has a molecular weight of 553.54 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate is sourced from PubChem (CID 42898383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).