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

C27H27F4N3O7S — CID 59856727

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

1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one (PubChem CID 59856727) has the molecular formula C27H27F4N3O7S and a molecular weight of 613.59 g/mol. Its IUPAC name is 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one
• PubChem CID: 59856727
• Molecular Formula: C27H27F4N3O7S
• Molecular Weight: 613.59 g/mol
• Exact Mass: 613.15
• IUPAC Name: 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one
• SMILES: Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)C(C)Oc2ccc(OC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C27H27F4N3O7S/c1-16-24(32-15-33-25(16)40-23-9-8-21(14-22(23)28)42(3,36)37)39-19-10-12-34(13-11-19)26(35)17(2)38-18-4-6-20(7-5-18)41-27(29,30)31/h4-9,14-15,17,19H,10-13H2,1-3H3
• InChIKey: FTMRLCTWSIIMHS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 117.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one?

The IUPAC name of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one (CID 59856727) is 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one.

What is the SMILES notation for 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one?

The canonical SMILES for 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)C(C)Oc2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one?

The InChIKey is FTMRLCTWSIIMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O7S/c1-16-24(32-15-33-25(16)40-23-9-8-21(14-22(23)28)42(3,36)37)39-19-10-12-34(13-11-19)26(35)17(2)38-18-4-6-20(7-5-18)41-27(29,30)31/h4-9,14-15,17,19H,10-13H2,1-3H3.

What are the key properties of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one?

1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one has a molecular weight of 613.59 g/mol, XLogP of 4.86, 9 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]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one is sourced from PubChem (CID 59856727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).