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

C22H25F3N2O5S — CID 167524988

IUPAC2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(C(N3Cc4ccccc4C3)C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C22H25F3N2O5S/c1-33(29,30)27-8-6-15(7-9-27)13-31-20-14-32-19(10-18(20)28)21(22(23,24)25)26-11-16-4-2-3-5-17(16)12-26/h2-5,10,14-15,21H,6-9,11-13H2,1H3
InChIKeyKFKZHPSOCUGWTI-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.31
Rot. Bonds6

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

2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (PubChem CID 167524988) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
PubChem CID167524988
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(C(N3Cc4ccccc4C3)C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C22H25F3N2O5S/c1-33(29,30)27-8-6-15(7-9-27)13-31-20-14-32-19(10-18(20)28)21(22(23,24)25)26-11-16-4-2-3-5-17(16)12-26/h2-5,10,14-15,21H,6-9,11-13H2,1H3
InChIKeyKFKZHPSOCUGWTI-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (CID 167524988) is 2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is CS(=O)(=O)N1CCC(COc2coc(C(N3Cc4ccccc4C3)C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The InChIKey is KFKZHPSOCUGWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-33(29,30)27-8-6-15(7-9-27)13-31-20-14-32-19(10-18(20)28)21(22(23,24)25)26-11-16-4-2-3-5-17(16)12-26/h2-5,10,14-15,21H,6-9,11-13H2,1H3.
What are the key properties of 2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one has a molecular weight of 486.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 167524988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).