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

C26H28FN3O5S — CID 58254520

IUPAC1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C26H28FN3O5S/c1-18-25(28-17-29-26(18)35-24-9-8-22(15-23(24)27)36(2,32)33)34-21-10-12-30(13-11-21)16-20(31)14-19-6-4-3-5-7-19/h3-9,15,17,21H,10-14,16H2,1-2H3
InChIKeyJOPPUKGLQBMETN-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.77
Rot. Bonds9

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

1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one (PubChem CID 58254520) has the molecular formula C26H28FN3O5S and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one
PubChem CID58254520
Molecular FormulaC26H28FN3O5S
Molecular Weight513.59 g/mol
Exact Mass513.17
IUPAC Name1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C26H28FN3O5S/c1-18-25(28-17-29-26(18)35-24-9-8-22(15-23(24)27)36(2,32)33)34-21-10-12-30(13-11-21)16-20(31)14-19-6-4-3-5-7-19/h3-9,15,17,21H,10-14,16H2,1-2H3
InChIKeyJOPPUKGLQBMETN-UHFFFAOYSA-N
XLogP3.77
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one?
The IUPAC name of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one (CID 58254520) is 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one.
What is the SMILES notation for 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one?
The canonical SMILES for 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CC(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one?
The InChIKey is JOPPUKGLQBMETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c1-18-25(28-17-29-26(18)35-24-9-8-22(15-23(24)27)36(2,32)33)34-21-10-12-30(13-11-21)16-20(31)14-19-6-4-3-5-7-19/h3-9,15,17,21H,10-14,16H2,1-2H3.
What are the key properties of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one?
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one has a molecular weight of 513.59 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one is sourced from PubChem (CID 58254520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).