[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate

C21H22F3N3O6S — CID 47087792

IUPAC[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1cccnc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H22F3N3O6S/c1-3-11-27(12-17(28)26-16-9-5-4-7-14(16)2)18(29)13-33-20(30)15-8-6-10-25-19(15)34(31,32)21(22,23)24/h4-10H,3,11-13H2,1-2H3,(H,26,28)
InChIKeyVZQBATKNOMOQQV-UHFFFAOYSA-N
MW501.48 g/mol
LogP2.72
Rot. Bonds9

About [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate

[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate (PubChem CID 47087792) has the molecular formula C21H22F3N3O6S and a molecular weight of 501.48 g/mol. Its IUPAC name is [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate
PubChem CID47087792
Molecular FormulaC21H22F3N3O6S
Molecular Weight501.48 g/mol
Exact Mass501.12
IUPAC Name[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1cccnc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H22F3N3O6S/c1-3-11-27(12-17(28)26-16-9-5-4-7-14(16)2)18(29)13-33-20(30)15-8-6-10-25-19(15)34(31,32)21(22,23)24/h4-10H,3,11-13H2,1-2H3,(H,26,28)
InChIKeyVZQBATKNOMOQQV-UHFFFAOYSA-N
XLogP2.72
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 46796070
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 30044360
2-[[2-(4-fluorophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 38680702
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 42373991
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 30046523
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 25368819
2-[[2-(2-ethylphenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 55327341
2-amino-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide;hydrochloride
CID 119267479
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999729
2-[[2-(2-formylphenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 24520865
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673427
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 27563025

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate?
The IUPAC name of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate (CID 47087792) is [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate.
What is the SMILES notation for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate?
The canonical SMILES for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate is CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1cccnc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate?
The InChIKey is VZQBATKNOMOQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O6S/c1-3-11-27(12-17(28)26-16-9-5-4-7-14(16)2)18(29)13-33-20(30)15-8-6-10-25-19(15)34(31,32)21(22,23)24/h4-10H,3,11-13H2,1-2H3,(H,26,28).
What are the key properties of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate?
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate has a molecular weight of 501.48 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(trifluoromethylsulfonyl)pyridine-3-carboxylate is sourced from PubChem (CID 47087792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).