6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid

C14H17F3N2O4 — CID 129054321

IUPAC6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid
SMILESCCCN(CCCC(F)(F)F)C(=O)c1cc(C(=O)O)[nH]c(=O)c1
InChIInChI=1S/C14H17F3N2O4/c1-2-5-19(6-3-4-14(15,16)17)12(21)9-7-10(13(22)23)18-11(20)8-9/h7-8H,2-6H2,1H3,(H,18,20)(H,22,23)
InChIKeyWGHOYJTVMOPZJR-UHFFFAOYSA-N
MW334.29 g/mol
LogP2.27
Rot. Bonds7

About 6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid

6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid (PubChem CID 129054321) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is 6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid
PubChem CID129054321
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid
SMILESCCCN(CCCC(F)(F)F)C(=O)c1cc(C(=O)O)[nH]c(=O)c1
InChIInChI=1S/C14H17F3N2O4/c1-2-5-19(6-3-4-14(15,16)17)12(21)9-7-10(13(22)23)18-11(20)8-9/h7-8H,2-6H2,1H3,(H,18,20)(H,22,23)
InChIKeyWGHOYJTVMOPZJR-UHFFFAOYSA-N
XLogP2.27
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid?
The IUPAC name of 6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid (CID 129054321) is 6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid is CCCN(CCCC(F)(F)F)C(=O)c1cc(C(=O)O)[nH]c(=O)c1.
What is the InChIKey of 6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid?
The InChIKey is WGHOYJTVMOPZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-2-5-19(6-3-4-14(15,16)17)12(21)9-7-10(13(22)23)18-11(20)8-9/h7-8H,2-6H2,1H3,(H,18,20)(H,22,23).
What are the key properties of 6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid?
6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid has a molecular weight of 334.29 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-[propyl(4,4,4-trifluorobutyl)carbamoyl]-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 129054321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).