1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide

C14H19F3N2O3 — CID 47061685

IUPAC1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)CCOCCn1c(C(F)(F)F)ccc(C(N)=O)c1=O
InChIInChI=1S/C14H19F3N2O3/c1-9(2)5-7-22-8-6-19-11(14(15,16)17)4-3-10(12(18)20)13(19)21/h3-4,9H,5-8H2,1-2H3,(H2,18,20)
InChIKeyXFVLPQJCJHECEX-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.03
Rot. Bonds7

About 1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide

1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 47061685) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID47061685
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)CCOCCn1c(C(F)(F)F)ccc(C(N)=O)c1=O
InChIInChI=1S/C14H19F3N2O3/c1-9(2)5-7-22-8-6-19-11(14(15,16)17)4-3-10(12(18)20)13(19)21/h3-4,9H,5-8H2,1-2H3,(H2,18,20)
InChIKeyXFVLPQJCJHECEX-UHFFFAOYSA-N
XLogP2.03
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide (CID 47061685) is 1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide is CC(C)CCOCCn1c(C(F)(F)F)ccc(C(N)=O)c1=O.
What is the InChIKey of 1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is XFVLPQJCJHECEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-9(2)5-7-22-8-6-19-11(14(15,16)17)4-3-10(12(18)20)13(19)21/h3-4,9H,5-8H2,1-2H3,(H2,18,20).
What are the key properties of 1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide?
1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 320.31 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)ethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 47061685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).