3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one

C16H15F4NO4S — CID 118022185

IUPAC3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one
SMILESCn1cc(-c2cc(CS(C)(=O)=O)ccc2OCC(F)(F)F)cc(F)c1=O
InChIInChI=1S/C16H15F4NO4S/c1-21-7-11(6-13(17)15(21)22)12-5-10(8-26(2,23)24)3-4-14(12)25-9-16(18,19)20/h3-7H,8-9H2,1-2H3
InChIKeyJWJMAWXJTOADOL-UHFFFAOYSA-N
MW393.36 g/mol
LogP2.68
Rot. Bonds5

About 3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one

3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one (PubChem CID 118022185) has the molecular formula C16H15F4NO4S and a molecular weight of 393.36 g/mol. Its IUPAC name is 3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one.

Molecular Properties

Compound Name3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one
PubChem CID118022185
Molecular FormulaC16H15F4NO4S
Molecular Weight393.36 g/mol
Exact Mass393.07
IUPAC Name3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one
SMILESCn1cc(-c2cc(CS(C)(=O)=O)ccc2OCC(F)(F)F)cc(F)c1=O
InChIInChI=1S/C16H15F4NO4S/c1-21-7-11(6-13(17)15(21)22)12-5-10(8-26(2,23)24)3-4-14(12)25-9-16(18,19)20/h3-7H,8-9H2,1-2H3
InChIKeyJWJMAWXJTOADOL-UHFFFAOYSA-N
XLogP2.68
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one?
The IUPAC name of 3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one (CID 118022185) is 3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one.
What is the SMILES notation for 3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one?
The canonical SMILES for 3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one is Cn1cc(-c2cc(CS(C)(=O)=O)ccc2OCC(F)(F)F)cc(F)c1=O.
What is the InChIKey of 3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one?
The InChIKey is JWJMAWXJTOADOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4NO4S/c1-21-7-11(6-13(17)15(21)22)12-5-10(8-26(2,23)24)3-4-14(12)25-9-16(18,19)20/h3-7H,8-9H2,1-2H3.
What are the key properties of 3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one?
3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one has a molecular weight of 393.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one is sourced from PubChem (CID 118022185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).