methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate

C12H14F3N3O3 — CID 609233

IUPACmethyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1ccc(C)cn1)C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-7-4-5-9(16-6-7)18-11(10(20)21-3,12(13,14)15)17-8(2)19/h4-6H,1-3H3,(H,16,18)(H,17,19)
InChIKeyNLHBGCHKKKDCBD-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.37
Rot. Bonds4

About methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate

methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate (PubChem CID 609233) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
PubChem CID609233
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Namemethyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1ccc(C)cn1)C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-7-4-5-9(16-6-7)18-11(10(20)21-3,12(13,14)15)17-8(2)19/h4-6H,1-3H3,(H,16,18)(H,17,19)
InChIKeyNLHBGCHKKKDCBD-UHFFFAOYSA-N
XLogP1.37
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.37
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 methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate (CID 609233) is methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate is COC(=O)C(NC(C)=O)(Nc1ccc(C)cn1)C(F)(F)F.
What is the InChIKey of methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is NLHBGCHKKKDCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-7-4-5-9(16-6-7)18-11(10(20)21-3,12(13,14)15)17-8(2)19/h4-6H,1-3H3,(H,16,18)(H,17,19).
What are the key properties of methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate?
methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 305.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 609233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).