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

C26H25F4N3O5S — CID 59856865

IUPAC2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H25F4N3O5S/c1-16-24(31-15-32-25(16)38-23-8-7-20(13-21(23)27)39(2,35)36)37-19-9-11-33(12-10-19)14-22(34)17-3-5-18(6-4-17)26(28,29)30/h3-8,13,15,19H,9-12,14H2,1-2H3
InChIKeyGCSBEPIRNMWBPR-UHFFFAOYSA-N
MW567.56 g/mol
LogP4.86
Rot. Bonds8

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

2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 59856865) has the molecular formula C26H25F4N3O5S and a molecular weight of 567.56 g/mol. Its IUPAC name is 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID59856865
Molecular FormulaC26H25F4N3O5S
Molecular Weight567.56 g/mol
Exact Mass567.15
IUPAC Name2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H25F4N3O5S/c1-16-24(31-15-32-25(16)38-23-8-7-20(13-21(23)27)39(2,35)36)37-19-9-11-33(12-10-19)14-22(34)17-3-5-18(6-4-17)26(28,29)30/h3-8,13,15,19H,9-12,14H2,1-2H3
InChIKeyGCSBEPIRNMWBPR-UHFFFAOYSA-N
XLogP4.86
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone (CID 59856865) is 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CC(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GCSBEPIRNMWBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O5S/c1-16-24(31-15-32-25(16)38-23-8-7-20(13-21(23)27)39(2,35)36)37-19-9-11-33(12-10-19)14-22(34)17-3-5-18(6-4-17)26(28,29)30/h3-8,13,15,19H,9-12,14H2,1-2H3.
What are the key properties of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone?
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 567.56 g/mol, XLogP of 4.86, 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-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 59856865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).