6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide

C12H15F3N2O3S — CID 122628422

IUPAC6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide
SMILESCC(C)CCc1cccc(C(=O)NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O3S/c1-8(2)6-7-9-4-3-5-10(16-9)11(18)17-21(19,20)12(13,14)15/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyPQBYSTHXRPDSKM-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.25
Rot. Bonds5

About 6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide

6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide (PubChem CID 122628422) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide
PubChem CID122628422
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide
SMILESCC(C)CCc1cccc(C(=O)NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O3S/c1-8(2)6-7-9-4-3-5-10(16-9)11(18)17-21(19,20)12(13,14)15/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyPQBYSTHXRPDSKM-UHFFFAOYSA-N
XLogP2.25
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide?
The IUPAC name of 6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide (CID 122628422) is 6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide?
The canonical SMILES for 6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide is CC(C)CCc1cccc(C(=O)NS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of 6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide?
The InChIKey is PQBYSTHXRPDSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-8(2)6-7-9-4-3-5-10(16-9)11(18)17-21(19,20)12(13,14)15/h3-5,8H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide?
6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide has a molecular weight of 324.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutyl)-N-(trifluoromethylsulfonyl)pyridine-2-carboxamide is sourced from PubChem (CID 122628422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).