3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione

C26H26F3N3O5 — CID 177017756

IUPAC3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(C4(O)CCN(Cc5ccccc5)CC4)c3OC(F)(F)F)C2=O)C(=O)N1
InChIInChI=1S/C26H26F3N3O5/c27-26(28,29)37-22-18-15-32(20-8-9-21(33)30-23(20)34)24(35)17(18)6-7-19(22)25(36)10-12-31(13-11-25)14-16-4-2-1-3-5-16/h1-7,20,36H,8-15H2,(H,30,33,34)
InChIKeyIYCJDOGFSCEROF-UHFFFAOYSA-N
MW517.50 g/mol
LogP2.83
Rot. Bonds5

About 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177017756) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177017756
Molecular FormulaC26H26F3N3O5
Molecular Weight517.50 g/mol
Exact Mass517.18
IUPAC Name3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(C4(O)CCN(Cc5ccccc5)CC4)c3OC(F)(F)F)C2=O)C(=O)N1
InChIInChI=1S/C26H26F3N3O5/c27-26(28,29)37-22-18-15-32(20-8-9-21(33)30-23(20)34)24(35)17(18)6-7-19(22)25(36)10-12-31(13-11-25)14-16-4-2-1-3-5-16/h1-7,20,36H,8-15H2,(H,30,33,34)
InChIKeyIYCJDOGFSCEROF-UHFFFAOYSA-N
XLogP2.83
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293497
4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 177017709
3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]piperidine-2,6-dione
CID 177175127
3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293540
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 170278911
(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334664
3-[2-[1-[(4-anilinophenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177175164
3-[1'-[[3-(hydroxymethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 170279144
3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293520
3-[2-[(4R)-1-benzyl-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177018041
3-[1'-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 170279639

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177017756) is 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(C4(O)CCN(Cc5ccccc5)CC4)c3OC(F)(F)F)C2=O)C(=O)N1.
What is the InChIKey of 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IYCJDOGFSCEROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c27-26(28,29)37-22-18-15-32(20-8-9-21(33)30-23(20)34)24(35)17(18)6-7-19(22)25(36)10-12-31(13-11-25)14-16-4-2-1-3-5-16/h1-7,20,36H,8-15H2,(H,30,33,34).
What are the key properties of 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 517.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).