2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone

C25H25F2N3O5S — CID 59856647

IUPAC2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C25H25F2N3O5S/c1-16-24(28-15-29-25(16)35-23-7-6-20(13-21(23)27)36(2,32)33)34-19-8-10-30(11-9-19)14-22(31)17-4-3-5-18(26)12-17/h3-7,12-13,15,19H,8-11,14H2,1-2H3
InChIKeyKMRWDTYHXJTJMK-UHFFFAOYSA-N
MW517.55 g/mol
LogP3.99
Rot. Bonds8

About 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone

2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone (PubChem CID 59856647) has the molecular formula C25H25F2N3O5S and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone
PubChem CID59856647
Molecular FormulaC25H25F2N3O5S
Molecular Weight517.55 g/mol
Exact Mass517.15
IUPAC Name2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C25H25F2N3O5S/c1-16-24(28-15-29-25(16)35-23-7-6-20(13-21(23)27)36(2,32)33)34-19-8-10-30(11-9-19)14-22(31)17-4-3-5-18(26)12-17/h3-7,12-13,15,19H,8-11,14H2,1-2H3
InChIKeyKMRWDTYHXJTJMK-UHFFFAOYSA-N
XLogP3.99
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone?
The IUPAC name of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone (CID 59856647) is 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CC(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone?
The InChIKey is KMRWDTYHXJTJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O5S/c1-16-24(28-15-29-25(16)35-23-7-6-20(13-21(23)27)36(2,32)33)34-19-8-10-30(11-9-19)14-22(31)17-4-3-5-18(26)12-17/h3-7,12-13,15,19H,8-11,14H2,1-2H3.
What are the key properties of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone?
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone has a molecular weight of 517.55 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone is sourced from PubChem (CID 59856647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).