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

C20H15ClF3NO2 — CID 134565230

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-4-one
SMILESCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)cc1=O
InChIInChI=1S/C20H15ClF3NO2/c1-27-18-12-25(11-13-6-3-2-4-7-13)16(10-17(18)26)14-8-5-9-15(19(14)21)20(22,23)24/h2-10,12H,11H2,1H3
InChIKeyGEPRUVHNTBXZHS-UHFFFAOYSA-N
MW393.79 g/mol
LogP5.24
Rot. Bonds4

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

1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-4-one (PubChem CID 134565230) has the molecular formula C20H15ClF3NO2 and a molecular weight of 393.79 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-4-one
PubChem CID134565230
Molecular FormulaC20H15ClF3NO2
Molecular Weight393.79 g/mol
Exact Mass393.07
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-4-one
SMILESCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)cc1=O
InChIInChI=1S/C20H15ClF3NO2/c1-27-18-12-25(11-13-6-3-2-4-7-13)16(10-17(18)26)14-8-5-9-15(19(14)21)20(22,23)24/h2-10,12H,11H2,1H3
InChIKeyGEPRUVHNTBXZHS-UHFFFAOYSA-N
XLogP5.24
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.79
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-4-one?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-4-one (CID 134565230) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-4-one.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-4-one?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-4-one is COc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)cc1=O.
What is the InChIKey of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-4-one?
The InChIKey is GEPRUVHNTBXZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO2/c1-27-18-12-25(11-13-6-3-2-4-7-13)16(10-17(18)26)14-8-5-9-15(19(14)21)20(22,23)24/h2-10,12H,11H2,1H3.
What are the key properties of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-4-one?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-4-one has a molecular weight of 393.79 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-4-one is sourced from PubChem (CID 134565230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).