5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one

C22H25F3N2O5S — CID 135151971

IUPAC5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccc(C(F)(F)F)cc4C3)cc2=O)CC1
InChIInChI=1S/C22H25F3N2O5S/c1-33(29,30)27-6-4-15(5-7-27)13-32-21-14-31-19(9-20(21)28)12-26-10-16-2-3-18(22(23,24)25)8-17(16)11-26/h2-3,8-9,14-15H,4-7,10-13H2,1H3
InChIKeySCXJXTFFTSQSIC-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.22
Rot. Bonds6

About 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one

5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one (PubChem CID 135151971) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
PubChem CID135151971
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccc(C(F)(F)F)cc4C3)cc2=O)CC1
InChIInChI=1S/C22H25F3N2O5S/c1-33(29,30)27-6-4-15(5-7-27)13-32-21-14-31-19(9-20(21)28)12-26-10-16-2-3-18(22(23,24)25)8-17(16)11-26/h2-3,8-9,14-15H,4-7,10-13H2,1H3
InChIKeySCXJXTFFTSQSIC-UHFFFAOYSA-N
XLogP3.22
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one (CID 135151971) is 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one is CS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccc(C(F)(F)F)cc4C3)cc2=O)CC1.
What is the InChIKey of 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The InChIKey is SCXJXTFFTSQSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-33(29,30)27-6-4-15(5-7-27)13-32-21-14-31-19(9-20(21)28)12-26-10-16-2-3-18(22(23,24)25)8-17(16)11-26/h2-3,8-9,14-15H,4-7,10-13H2,1H3.
What are the key properties of 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one has a molecular weight of 486.51 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one is sourced from PubChem (CID 135151971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).