N-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide

C12H15F3N2O2 — CID 103337345

IUPACN-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1c[nH]ccc1=O
InChIInChI=1S/C12H15F3N2O2/c1-2-3-6-17(8-12(13,14)15)11(19)9-7-16-5-4-10(9)18/h4-5,7H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyCQCPFQLSANVFBM-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.18
Rot. Bonds5

About N-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide

N-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide (PubChem CID 103337345) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is N-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide
PubChem CID103337345
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC NameN-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1c[nH]ccc1=O
InChIInChI=1S/C12H15F3N2O2/c1-2-3-6-17(8-12(13,14)15)11(19)9-7-16-5-4-10(9)18/h4-5,7H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyCQCPFQLSANVFBM-UHFFFAOYSA-N
XLogP2.18
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide (CID 103337345) is N-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide is CCCCN(CC(F)(F)F)C(=O)c1c[nH]ccc1=O.
What is the InChIKey of N-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide?
The InChIKey is CQCPFQLSANVFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-2-3-6-17(8-12(13,14)15)11(19)9-7-16-5-4-10(9)18/h4-5,7H,2-3,6,8H2,1H3,(H,16,18).
What are the key properties of N-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide?
N-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide has a molecular weight of 276.26 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 103337345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).