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

C22H23F3N2O5S — CID 135152101

IUPAC5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(Cn3cc4ccc(C(F)(F)F)cc4c3)cc2=O)CC1
InChIInChI=1S/C22H23F3N2O5S/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/h2-3,8-11,14-15H,4-7,12-13H2,1H3
InChIKeyDNDQMCMEKJKPIE-UHFFFAOYSA-N
MW484.50 g/mol
LogP3.71
Rot. Bonds6

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

5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-4-one (PubChem CID 135152101) has the molecular formula C22H23F3N2O5S and a molecular weight of 484.50 g/mol. Its IUPAC name is 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-4-one
PubChem CID135152101
Molecular FormulaC22H23F3N2O5S
Molecular Weight484.50 g/mol
Exact Mass484.13
IUPAC Name5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(Cn3cc4ccc(C(F)(F)F)cc4c3)cc2=O)CC1
InChIInChI=1S/C22H23F3N2O5S/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/h2-3,8-11,14-15H,4-7,12-13H2,1H3
InChIKeyDNDQMCMEKJKPIE-UHFFFAOYSA-N
XLogP3.71
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.71
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)isoindol-2-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-4-one (CID 135152101) is 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)isoindol-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)isoindol-2-yl]methyl]pyran-4-one?
The InChIKey is DNDQMCMEKJKPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O5S/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/h2-3,8-11,14-15H,4-7,12-13H2,1H3.
What are the key properties of 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-4-one?
5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-4-one has a molecular weight of 484.50 g/mol, XLogP of 3.71, 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)isoindol-2-yl]methyl]pyran-4-one is sourced from PubChem (CID 135152101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).