4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid

C21H13F6NO3 — CID 87668509

IUPAC4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc[nH]c1=O
InChIInChI=1S/C21H13F6NO3/c22-20(23,24)13-5-1-3-11(9-13)16(12-4-2-6-14(10-12)21(25,26)27)15-7-8-28-18(29)17(15)19(30)31/h1-10,16H,(H,28,29)(H,30,31)
InChIKeySQKLVXSFIPFLOD-UHFFFAOYSA-N
MW441.33 g/mol
LogP5.29
Rot. Bonds4

About 4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid

4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 87668509) has the molecular formula C21H13F6NO3 and a molecular weight of 441.33 g/mol. Its IUPAC name is 4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID87668509
Molecular FormulaC21H13F6NO3
Molecular Weight441.33 g/mol
Exact Mass441.08
IUPAC Name4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc[nH]c1=O
InChIInChI=1S/C21H13F6NO3/c22-20(23,24)13-5-1-3-11(9-13)16(12-4-2-6-14(10-12)21(25,26)27)15-7-8-28-18(29)17(15)19(30)31/h1-10,16H,(H,28,29)(H,30,31)
InChIKeySQKLVXSFIPFLOD-UHFFFAOYSA-N
XLogP5.29
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-Fluorophenyl)-2-hydroxynicotinic acid
CID 9991574
2-Hydroxy-5-(3-trifluoromethylphenyl)nicotinic acid
CID 10062341
5-(3-Fluorophenyl)-2-hydroxynicotinic acid
CID 10243059
2-Hydroxy-5-(4-trifluoromethylphenyl)nicotinic acid
CID 16640961
4-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 17846089
5-(2-Fluorophenyl)-2-hydroxynicotinic acid
CID 20300120
4-[(3,4-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 69022999
2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylic acid
CID 69907120
2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylic acid
CID 69907145
4-(2-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 82082668
1-{Bis[3-(trifluoromethyl)phenyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 86622110
methyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate
CID 90816805

Frequently Asked Questions

What is the IUPAC name of 4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 87668509) is 4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1c(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc[nH]c1=O.
What is the InChIKey of 4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is SQKLVXSFIPFLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6NO3/c22-20(23,24)13-5-1-3-11(9-13)16(12-4-2-6-14(10-12)21(25,26)27)15-7-8-28-18(29)17(15)19(30)31/h1-10,16H,(H,28,29)(H,30,31).
What are the key properties of 4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 441.33 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[3-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 87668509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).