5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one

C23H26F2N2O4 — CID 135151994

IUPAC5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
SMILESCC(F)(F)C(=O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C23H26F2N2O4/c1-23(24,25)22(29)27-8-6-16(7-9-27)14-31-21-15-30-19(10-20(21)28)13-26-11-17-4-2-3-5-18(17)12-26/h2-5,10,15-16H,6-9,11-14H2,1H3
InChIKeyCOUFGJKRHGTVST-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.43
Rot. Bonds6

About 5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one

5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one (PubChem CID 135151994) has the molecular formula C23H26F2N2O4 and a molecular weight of 432.47 g/mol. Its IUPAC name is 5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
PubChem CID135151994
Molecular FormulaC23H26F2N2O4
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
SMILESCC(F)(F)C(=O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C23H26F2N2O4/c1-23(24,25)22(29)27-8-6-16(7-9-27)14-31-21-15-30-19(10-20(21)28)13-26-11-17-4-2-3-5-18(17)12-26/h2-5,10,15-16H,6-9,11-14H2,1H3
InChIKeyCOUFGJKRHGTVST-UHFFFAOYSA-N
XLogP3.43
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
The IUPAC name of 5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one (CID 135151994) is 5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one.
What is the SMILES notation for 5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
The canonical SMILES for 5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one is CC(F)(F)C(=O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1.
What is the InChIKey of 5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
The InChIKey is COUFGJKRHGTVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O4/c1-23(24,25)22(29)27-8-6-16(7-9-27)14-31-21-15-30-19(10-20(21)28)13-26-11-17-4-2-3-5-18(17)12-26/h2-5,10,15-16H,6-9,11-14H2,1H3.
What are the key properties of 5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one has a molecular weight of 432.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,2-difluoropropanoyl)piperidin-4-yl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one is sourced from PubChem (CID 135151994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).