5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid

C14H9ClF3NO3 — CID 1485987

IUPAC5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H9ClF3NO3/c15-10-5-11(13(21)22)12(20)19(7-10)6-8-2-1-3-9(4-8)14(16,17)18/h1-5,7H,6H2,(H,21,22)
InChIKeyPSOKAGYBZNYHEB-UHFFFAOYSA-N
MW331.68 g/mol
LogP3.27
Rot. Bonds3

About 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid

5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid (PubChem CID 1485987) has the molecular formula C14H9ClF3NO3 and a molecular weight of 331.68 g/mol. Its IUPAC name is 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
PubChem CID1485987
Molecular FormulaC14H9ClF3NO3
Molecular Weight331.68 g/mol
Exact Mass331.02
IUPAC Name5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H9ClF3NO3/c15-10-5-11(13(21)22)12(20)19(7-10)6-8-2-1-3-9(4-8)14(16,17)18/h1-5,7H,6H2,(H,21,22)
InChIKeyPSOKAGYBZNYHEB-UHFFFAOYSA-N
XLogP3.27
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Oxo-1-[4-(Trifluoromethyl)Benzyl]-1,2-Dihydro-3-Pyridinecarboxylic Acid
CID 2775908
1-Benzyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 2764021
6-Oxo-1-[3-(Trifluoromethyl)Benzyl]-1,6-Dihydro-3-Pyridinecarboxylic Acid
CID 2775909
1-(2-Fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 16896687
1-(2-Chlorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 2763480
2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
CID 4674348
1-(3-Fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 16896682
1-(4-Fluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid
CID 16896683
2-Oxo-1-[3-(Trifluoromethyl)Benzyl]-1,2-Dihydro-3-Pyridinecarboxylic Acid
CID 2775906
Methyl 1-(3,5-bis(trifluoromethyl)benzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylate
CID 3759227
5-chloro-1-[3-(trifluoromethyl)benzyl]-2(1H)-pyridinone
CID 16654106
Methyl 2-oxo-1-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxylate
CID 1478466

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid (CID 1485987) is 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid is O=C(O)c1cc(Cl)cn(Cc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The InChIKey is PSOKAGYBZNYHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO3/c15-10-5-11(13(21)22)12(20)19(7-10)6-8-2-1-3-9(4-8)14(16,17)18/h1-5,7H,6H2,(H,21,22).
What are the key properties of 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 331.68 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 1485987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).