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

C27H30FN3O6S — CID 58254513

IUPAC1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-(4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)CN2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)cc1
InChIInChI=1S/C27H30FN3O6S/c1-18-26(29-17-30-27(18)37-25-9-8-23(15-24(25)28)38(3,33)34)36-22-10-12-31(13-11-22)16-20(32)14-19-4-6-21(35-2)7-5-19/h4-9,15,17,22H,10-14,16H2,1-3H3
InChIKeyZFXUSBLANFZOGM-UHFFFAOYSA-N
MW543.62 g/mol
LogP3.78
Rot. Bonds10

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

1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-(4-methoxyphenyl)propan-2-one (PubChem CID 58254513) has the molecular formula C27H30FN3O6S and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-(4-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-(4-methoxyphenyl)propan-2-one
PubChem CID58254513
Molecular FormulaC27H30FN3O6S
Molecular Weight543.62 g/mol
Exact Mass543.18
IUPAC Name1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-(4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)CN2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)cc1
InChIInChI=1S/C27H30FN3O6S/c1-18-26(29-17-30-27(18)37-25-9-8-23(15-24(25)28)38(3,33)34)36-22-10-12-31(13-11-22)16-20(32)14-19-4-6-21(35-2)7-5-19/h4-9,15,17,22H,10-14,16H2,1-3H3
InChIKeyZFXUSBLANFZOGM-UHFFFAOYSA-N
XLogP3.78
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-(4-methoxyphenyl)propan-2-one?
The IUPAC name of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-(4-methoxyphenyl)propan-2-one (CID 58254513) is 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-(4-methoxyphenyl)propan-2-one.
What is the SMILES notation for 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-(4-methoxyphenyl)propan-2-one?
The canonical SMILES for 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-(4-methoxyphenyl)propan-2-one is COc1ccc(CC(=O)CN2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)cc1.
What is the InChIKey of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-(4-methoxyphenyl)propan-2-one?
The InChIKey is ZFXUSBLANFZOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O6S/c1-18-26(29-17-30-27(18)37-25-9-8-23(15-24(25)28)38(3,33)34)36-22-10-12-31(13-11-22)16-20(32)14-19-4-6-21(35-2)7-5-19/h4-9,15,17,22H,10-14,16H2,1-3H3.
What are the key properties of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-(4-methoxyphenyl)propan-2-one?
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-(4-methoxyphenyl)propan-2-one has a molecular weight of 543.62 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 9 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-(4-methoxyphenyl)propan-2-one is sourced from PubChem (CID 58254513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).