1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

C23H20F3NO3 — CID 22159861

IUPAC1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCCCc1c(C(=O)O)c(=O)cc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccccc1
InChIInChI=1S/C23H20F3NO3/c1-2-6-18-21(22(29)30)20(28)13-19(27(18)14-15-7-4-3-5-8-15)16-9-11-17(12-10-16)23(24,25)26/h3-5,7-13H,2,6,14H2,1H3,(H,29,30)
InChIKeyXMPMALZSGXNWJW-UHFFFAOYSA-N
MW415.41 g/mol
LogP5.23
Rot. Bonds6

About 1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 22159861) has the molecular formula C23H20F3NO3 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
PubChem CID22159861
Molecular FormulaC23H20F3NO3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Name1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCCCc1c(C(=O)O)c(=O)cc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccccc1
InChIInChI=1S/C23H20F3NO3/c1-2-6-18-21(22(29)30)20(28)13-19(27(18)14-15-7-4-3-5-8-15)16-9-11-17(12-10-16)23(24,25)26/h3-5,7-13H,2,6,14H2,1H3,(H,29,30)
InChIKeyXMPMALZSGXNWJW-UHFFFAOYSA-N
XLogP5.23
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (CID 22159861) is 1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is CCCc1c(C(=O)O)c(=O)cc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The InChIKey is XMPMALZSGXNWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3/c1-2-6-18-21(22(29)30)20(28)13-19(27(18)14-15-7-4-3-5-8-15)16-9-11-17(12-10-16)23(24,25)26/h3-5,7-13H,2,6,14H2,1H3,(H,29,30).
What are the key properties of 1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 415.41 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 22159861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).