5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one

C23H20F5NO5S — CID 118022018

IUPAC5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one
SMILESCCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(OCC(F)(F)F)c(=O)n(C)c2)c1
InChIInChI=1S/C23H20F5NO5S/c1-3-35(31,32)12-14-4-6-19(34-20-7-5-16(24)10-18(20)25)17(8-14)15-9-21(22(30)29(2)11-15)33-13-23(26,27)28/h4-11H,3,12-13H2,1-2H3
InChIKeyLXGCISSFBCVNBB-UHFFFAOYSA-N
MW517.47 g/mol
LogP5.00
Rot. Bonds8

About 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one

5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one (PubChem CID 118022018) has the molecular formula C23H20F5NO5S and a molecular weight of 517.47 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one
PubChem CID118022018
Molecular FormulaC23H20F5NO5S
Molecular Weight517.47 g/mol
Exact Mass517.10
IUPAC Name5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one
SMILESCCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(OCC(F)(F)F)c(=O)n(C)c2)c1
InChIInChI=1S/C23H20F5NO5S/c1-3-35(31,32)12-14-4-6-19(34-20-7-5-16(24)10-18(20)25)17(8-14)15-9-21(22(30)29(2)11-15)33-13-23(26,27)28/h4-11H,3,12-13H2,1-2H3
InChIKeyLXGCISSFBCVNBB-UHFFFAOYSA-N
XLogP5.00
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one?
The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one (CID 118022018) is 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one.
What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one?
The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one is CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(OCC(F)(F)F)c(=O)n(C)c2)c1.
What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one?
The InChIKey is LXGCISSFBCVNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5NO5S/c1-3-35(31,32)12-14-4-6-19(34-20-7-5-16(24)10-18(20)25)17(8-14)15-9-21(22(30)29(2)11-15)33-13-23(26,27)28/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one?
5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one has a molecular weight of 517.47 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one is sourced from PubChem (CID 118022018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).