5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one

C21H15ClF3NO2 — CID 134565240

IUPAC5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESCC(=O)c1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)cc1=O
InChIInChI=1S/C21H15ClF3NO2/c1-13(27)16-12-26(11-14-6-3-2-4-7-14)18(10-19(16)28)15-8-5-9-17(20(15)22)21(23,24)25/h2-10,12H,11H2,1H3
InChIKeyYCLPJKLACIFEGJ-UHFFFAOYSA-N
MW405.80 g/mol
LogP5.44
Rot. Bonds4

About 5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one

5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one (PubChem CID 134565240) has the molecular formula C21H15ClF3NO2 and a molecular weight of 405.80 g/mol. Its IUPAC name is 5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one.

Molecular Properties

Compound Name5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one
PubChem CID134565240
Molecular FormulaC21H15ClF3NO2
Molecular Weight405.80 g/mol
Exact Mass405.07
IUPAC Name5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESCC(=O)c1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)cc1=O
InChIInChI=1S/C21H15ClF3NO2/c1-13(27)16-12-26(11-14-6-3-2-4-7-14)18(10-19(16)28)15-8-5-9-17(20(15)22)21(23,24)25/h2-10,12H,11H2,1H3
InChIKeyYCLPJKLACIFEGJ-UHFFFAOYSA-N
XLogP5.44
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.80
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
The IUPAC name of 5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one (CID 134565240) is 5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one.
What is the SMILES notation for 5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
The canonical SMILES for 5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one is CC(=O)c1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)cc1=O.
What is the InChIKey of 5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
The InChIKey is YCLPJKLACIFEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO2/c1-13(27)16-12-26(11-14-6-3-2-4-7-14)18(10-19(16)28)15-8-5-9-17(20(15)22)21(23,24)25/h2-10,12H,11H2,1H3.
What are the key properties of 5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one has a molecular weight of 405.80 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one is sourced from PubChem (CID 134565240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).