ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate

C15H20F3N3O3 — CID 609232

IUPACethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate
SMILESCCCC(=O)NC(Nc1cccc(C)n1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H20F3N3O3/c1-4-7-12(22)21-14(15(16,17)18,13(23)24-5-2)20-11-9-6-8-10(3)19-11/h6,8-9H,4-5,7H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyGBUNNRREIZYKQK-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.54
Rot. Bonds7

About ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate

ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate (PubChem CID 609232) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate
PubChem CID609232
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Nameethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate
SMILESCCCC(=O)NC(Nc1cccc(C)n1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H20F3N3O3/c1-4-7-12(22)21-14(15(16,17)18,13(23)24-5-2)20-11-9-6-8-10(3)19-11/h6,8-9H,4-5,7H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyGBUNNRREIZYKQK-UHFFFAOYSA-N
XLogP2.54
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate (CID 609232) is ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate is CCCC(=O)NC(Nc1cccc(C)n1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is GBUNNRREIZYKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-4-7-12(22)21-14(15(16,17)18,13(23)24-5-2)20-11-9-6-8-10(3)19-11/h6,8-9H,4-5,7H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate?
ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 347.34 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 609232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).