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

C24H27F3N2O6S — CID 135151915

IUPAC5-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2Cc3ccc(C(F)(F)F)cc3C2)occ1OCC1CCN(S(=O)(=O)C2COC2)CC1
InChIInChI=1S/C24H27F3N2O6S/c25-24(26,27)19-2-1-17-9-28(10-18(17)7-19)11-20-8-22(30)23(15-34-20)35-12-16-3-5-29(6-4-16)36(31,32)21-13-33-14-21/h1-2,7-8,15-16,21H,3-6,9-14H2
InChIKeyBVBWRTONYIGHMK-UHFFFAOYSA-N
MW528.55 g/mol
LogP2.99
Rot. Bonds7

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

5-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one (PubChem CID 135151915) has the molecular formula C24H27F3N2O6S and a molecular weight of 528.55 g/mol. Its IUPAC name is 5-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
PubChem CID135151915
Molecular FormulaC24H27F3N2O6S
Molecular Weight528.55 g/mol
Exact Mass528.15
IUPAC Name5-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2Cc3ccc(C(F)(F)F)cc3C2)occ1OCC1CCN(S(=O)(=O)C2COC2)CC1
InChIInChI=1S/C24H27F3N2O6S/c25-24(26,27)19-2-1-17-9-28(10-18(17)7-19)11-20-8-22(30)23(15-34-20)35-12-16-3-5-29(6-4-16)36(31,32)21-13-33-14-21/h1-2,7-8,15-16,21H,3-6,9-14H2
InChIKeyBVBWRTONYIGHMK-UHFFFAOYSA-N
XLogP2.99
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The IUPAC name of 5-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one (CID 135151915) is 5-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one is O=c1cc(CN2Cc3ccc(C(F)(F)F)cc3C2)occ1OCC1CCN(S(=O)(=O)C2COC2)CC1.
What is the InChIKey of 5-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The InChIKey is BVBWRTONYIGHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O6S/c25-24(26,27)19-2-1-17-9-28(10-18(17)7-19)11-20-8-22(30)23(15-34-20)35-12-16-3-5-29(6-4-16)36(31,32)21-13-33-14-21/h1-2,7-8,15-16,21H,3-6,9-14H2.
What are the key properties of 5-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
5-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one has a molecular weight of 528.55 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one is sourced from PubChem (CID 135151915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).