2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid

C18H19F2NO3 — CID 90041130

IUPAC2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
SMILESCCC(C)c1[nH]c(C)c(-c2cccc(C(F)F)c2)c(=O)c1C(=O)O
InChIInChI=1S/C18H19F2NO3/c1-4-9(2)15-14(18(23)24)16(22)13(10(3)21-15)11-6-5-7-12(8-11)17(19)20/h5-9,17H,4H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyVTSUHVUBFBRXMD-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.50
Rot. Bonds5

About 2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid

2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 90041130) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
PubChem CID90041130
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Name2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
SMILESCCC(C)c1[nH]c(C)c(-c2cccc(C(F)F)c2)c(=O)c1C(=O)O
InChIInChI=1S/C18H19F2NO3/c1-4-9(2)15-14(18(23)24)16(22)13(10(3)21-15)11-6-5-7-12(8-11)17(19)20/h5-9,17H,4H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyVTSUHVUBFBRXMD-UHFFFAOYSA-N
XLogP4.50
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid (CID 90041130) is 2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid is CCC(C)c1[nH]c(C)c(-c2cccc(C(F)F)c2)c(=O)c1C(=O)O.
What is the InChIKey of 2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is VTSUHVUBFBRXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO3/c1-4-9(2)15-14(18(23)24)16(22)13(10(3)21-15)11-6-5-7-12(8-11)17(19)20/h5-9,17H,4H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid?
2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 335.35 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 90041130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).