5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one

C20H23F2NO4S — CID 118022084

IUPAC5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(F)(F)CC2)cn(C)c1=O
InChIInChI=1S/C20H23F2NO4S/c1-13-10-14(12-23(2)19(13)24)17-11-16(28(3,25)26)4-5-18(17)27-15-6-8-20(21,22)9-7-15/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyDFLMGHWDLVUHOE-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.72
Rot. Bonds4

About 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one

5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one (PubChem CID 118022084) has the molecular formula C20H23F2NO4S and a molecular weight of 411.47 g/mol. Its IUPAC name is 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
PubChem CID118022084
Molecular FormulaC20H23F2NO4S
Molecular Weight411.47 g/mol
Exact Mass411.13
IUPAC Name5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(F)(F)CC2)cn(C)c1=O
InChIInChI=1S/C20H23F2NO4S/c1-13-10-14(12-23(2)19(13)24)17-11-16(28(3,25)26)4-5-18(17)27-15-6-8-20(21,22)9-7-15/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyDFLMGHWDLVUHOE-UHFFFAOYSA-N
XLogP3.72
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one (CID 118022084) is 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(F)(F)CC2)cn(C)c1=O.
What is the InChIKey of 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is DFLMGHWDLVUHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO4S/c1-13-10-14(12-23(2)19(13)24)17-11-16(28(3,25)26)4-5-18(17)27-15-6-8-20(21,22)9-7-15/h4-5,10-12,15H,6-9H2,1-3H3.
What are the key properties of 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 411.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 118022084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).