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

C20H23F2NO2S — CID 134311065

IUPAC5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one
SMILESCSc1ccc(OC2CCC(F)(F)CC2)c(-c2cc(C)c(=O)n(C)c2)c1
InChIInChI=1S/C20H23F2NO2S/c1-13-10-14(12-23(2)19(13)24)17-11-16(26-3)4-5-18(17)25-15-6-8-20(21,22)9-7-15/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyZQTQYCUOZDLRNS-UHFFFAOYSA-N
MW379.47 g/mol
LogP5.04
Rot. Bonds4

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

5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one (PubChem CID 134311065) has the molecular formula C20H23F2NO2S and a molecular weight of 379.47 g/mol. Its IUPAC name is 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one
PubChem CID134311065
Molecular FormulaC20H23F2NO2S
Molecular Weight379.47 g/mol
Exact Mass379.14
IUPAC Name5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one
SMILESCSc1ccc(OC2CCC(F)(F)CC2)c(-c2cc(C)c(=O)n(C)c2)c1
InChIInChI=1S/C20H23F2NO2S/c1-13-10-14(12-23(2)19(13)24)17-11-16(26-3)4-5-18(17)25-15-6-8-20(21,22)9-7-15/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyZQTQYCUOZDLRNS-UHFFFAOYSA-N
XLogP5.04
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one with MolForge

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Related Compounds

5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonyl)phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
CID 90027770
4-Ethylsulfonyl-12-fluoro-23-methyl-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
CID 118137762
4-Ethylsulfonyl-23-methyl-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9,11,13,20-octaen-22-one
CID 118137780
4-Ethylsulfonyl-22-methyl-8,18-dioxa-22-azatetracyclo[17.4.0.02,7.09,14]tricosa-1(23),2(7),3,5,9,11,13,19-octaen-21-one
CID 118137861
4-Ethylsulfonyl-21-methyl-8,17-dioxa-21-azatetracyclo[16.4.0.02,7.09,14]docosa-1(22),2(7),3,5,9,11,13,18-octaen-20-one
CID 118137879
4-Ethylsulfonyl-10,12-difluoro-23-methyl-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
CID 118138006
US10023592, Example 328
CID 118021347
US10023592, Example 335
CID 118021817
US10023592, Example 121
CID 118021893
US10023592, Example 415
CID 118022084
US10023592, Example 333
CID 118022325
US10023592, Example 287
CID 118022452

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one (CID 134311065) is 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one is CSc1ccc(OC2CCC(F)(F)CC2)c(-c2cc(C)c(=O)n(C)c2)c1.
What is the InChIKey of 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is ZQTQYCUOZDLRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO2S/c1-13-10-14(12-23(2)19(13)24)17-11-16(26-3)4-5-18(17)25-15-6-8-20(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-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one?
5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 379.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 134311065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).