2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C15H18F3NO5 — CID 68994865

IUPAC2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCOc1cc(CC(C(=O)O)C(=O)OC(C)(C)C)cnc1C(F)(F)F
InChIInChI=1S/C15H18F3NO5/c1-14(2,3)24-13(22)9(12(20)21)5-8-6-10(23-4)11(19-7-8)15(16,17)18/h6-7,9H,5H2,1-4H3,(H,20,21)
InChIKeyNPUZVYCWSDCPLQ-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.69
Rot. Bonds5

About 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 68994865) has the molecular formula C15H18F3NO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID68994865
Molecular FormulaC15H18F3NO5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Name2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCOc1cc(CC(C(=O)O)C(=O)OC(C)(C)C)cnc1C(F)(F)F
InChIInChI=1S/C15H18F3NO5/c1-14(2,3)24-13(22)9(12(20)21)5-8-6-10(23-4)11(19-7-8)15(16,17)18/h6-7,9H,5H2,1-4H3,(H,20,21)
InChIKeyNPUZVYCWSDCPLQ-UHFFFAOYSA-N
XLogP2.69
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 68994865) is 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is COc1cc(CC(C(=O)O)C(=O)OC(C)(C)C)cnc1C(F)(F)F.
What is the InChIKey of 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is NPUZVYCWSDCPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5/c1-14(2,3)24-13(22)9(12(20)21)5-8-6-10(23-4)11(19-7-8)15(16,17)18/h6-7,9H,5H2,1-4H3,(H,20,21).
What are the key properties of 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 349.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 68994865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).