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

C13H16F3N3O3 — CID 2729135

IUPACethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)C(NC(C)=O)(Nc1cccc(C)n1)C(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c1-4-22-11(21)12(13(14,15)16,18-9(3)20)19-10-7-5-6-8(2)17-10/h5-7H,4H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyQKHMFFUWUCQAOY-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.76
Rot. Bonds5

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

ethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate (PubChem CID 2729135) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is ethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate
PubChem CID2729135
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Nameethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)C(NC(C)=O)(Nc1cccc(C)n1)C(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c1-4-22-11(21)12(13(14,15)16,18-9(3)20)19-10-7-5-6-8(2)17-10/h5-7H,4H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyQKHMFFUWUCQAOY-UHFFFAOYSA-N
XLogP1.76
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.76
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-acetamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate (CID 2729135) is ethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for ethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for ethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate is CCOC(=O)C(NC(C)=O)(Nc1cccc(C)n1)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is QKHMFFUWUCQAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-4-22-11(21)12(13(14,15)16,18-9(3)20)19-10-7-5-6-8(2)17-10/h5-7H,4H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of ethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate?
ethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 319.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 2729135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).