2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione

C28H27F3N2O5 — CID 58388899

IUPAC2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)c3C2=O)C(=O)C1
InChIInChI=1S/C28H27F3N2O5/c29-28(30,31)19-10-12-32(13-11-19)15-17-4-6-18(7-5-17)16-38-24-3-1-2-21-25(24)27(37)33(26(21)36)22-9-8-20(34)14-23(22)35/h1-7,19,22H,8-16H2
InChIKeyUPUFKVYVBDUYJR-UHFFFAOYSA-N
MW528.53 g/mol
LogP4.33
Rot. Bonds6

About 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (PubChem CID 58388899) has the molecular formula C28H27F3N2O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
PubChem CID58388899
Molecular FormulaC28H27F3N2O5
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC Name2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)c3C2=O)C(=O)C1
InChIInChI=1S/C28H27F3N2O5/c29-28(30,31)19-10-12-32(13-11-19)15-17-4-6-18(7-5-17)16-38-24-3-1-2-21-25(24)27(37)33(26(21)36)22-9-8-20(34)14-23(22)35/h1-7,19,22H,8-16H2
InChIKeyUPUFKVYVBDUYJR-UHFFFAOYSA-N
XLogP4.33
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Iberdomide
CID 67335295
3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353229
3-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353320
3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353322
3-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353412
3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353508
3-[3-oxo-7-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67332604
3-(3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25015657
3-[4-({4-[(4-methylpiperazin-1-yl)methyl]phenyl}methoxy)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334120
3-(4-((4-(Morpholinomethyl)benzyl)oxy)-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 53328043
trans-N-(4-{2-[4-(2,3-Dihydro-benzofuran-4-yl)-piperidin-1-yl]-ethyl}-cyclohexyl)-4-trifluoromethyl-benzamide
CID 57385425
3-{4-[4-(2-Morpholin-4-yl-ethyl)-benzyloxy]-1-oxo-1,3-dihydro-isoindol-2-yl}-piperidine-2,6-dione
CID 58389300

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (CID 58388899) is 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)c3C2=O)C(=O)C1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
The InChIKey is UPUFKVYVBDUYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O5/c29-28(30,31)19-10-12-32(13-11-19)15-17-4-6-18(7-5-17)16-38-24-3-1-2-21-25(24)27(37)33(26(21)36)22-9-8-20(34)14-23(22)35/h1-7,19,22H,8-16H2.
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione has a molecular weight of 528.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 58388899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).