2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C14H8ClF3N2O5 — CID 169405339

IUPAC2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(C(F)(F)F)c(Cl)c2)c1C(=O)O
InChIInChI=1S/C14H8ClF3N2O5/c15-6-3-4(1-2-5(6)14(16,17)18)7-8(12(22)23)10(19)20-11(21)9(7)13(24)25/h1-3H,(H,22,23)(H,24,25)(H3,19,20,21)
InChIKeyFKJZDTBHDHASPQ-UHFFFAOYSA-N
MW376.67 g/mol
LogP2.69
Rot. Bonds3

About 2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405339) has the molecular formula C14H8ClF3N2O5 and a molecular weight of 376.67 g/mol. Its IUPAC name is 2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405339
Molecular FormulaC14H8ClF3N2O5
Molecular Weight376.67 g/mol
Exact Mass376.01
IUPAC Name2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(C(F)(F)F)c(Cl)c2)c1C(=O)O
InChIInChI=1S/C14H8ClF3N2O5/c15-6-3-4(1-2-5(6)14(16,17)18)7-8(12(22)23)10(19)20-11(21)9(7)13(24)25/h1-3H,(H,22,23)(H,24,25)(H3,19,20,21)
InChIKeyFKJZDTBHDHASPQ-UHFFFAOYSA-N
XLogP2.69
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.67
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405339) is 2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccc(C(F)(F)F)c(Cl)c2)c1C(=O)O.
What is the InChIKey of 2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is FKJZDTBHDHASPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O5/c15-6-3-4(1-2-5(6)14(16,17)18)7-8(12(22)23)10(19)20-11(21)9(7)13(24)25/h1-3H,(H,22,23)(H,24,25)(H3,19,20,21).
What are the key properties of 2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 376.67 g/mol, XLogP of 2.69, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).