4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione

C18H15F3N2O5 — CID 138466808

IUPAC4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3c(OC4CCC4)ccc(C(F)(F)F)c3C2=O)C(=O)N1
InChIInChI=1S/C18H15F3N2O5/c19-18(20,21)9-4-6-11(28-8-2-1-3-8)14-13(9)16(26)23(17(14)27)10-5-7-12(24)22-15(10)25/h4,6,8,10H,1-3,5,7H2,(H,22,24,25)
InChIKeyHLWWTMLSWDZTLX-UHFFFAOYSA-N
MW396.32 g/mol
LogP2.04
Rot. Bonds3

About 4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione

4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione (PubChem CID 138466808) has the molecular formula C18H15F3N2O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is 4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione
PubChem CID138466808
Molecular FormulaC18H15F3N2O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3c(OC4CCC4)ccc(C(F)(F)F)c3C2=O)C(=O)N1
InChIInChI=1S/C18H15F3N2O5/c19-18(20,21)9-4-6-11(28-8-2-1-3-8)14-13(9)16(26)23(17(14)27)10-5-7-12(24)22-15(10)25/h4,6,8,10H,1-3,5,7H2,(H,22,24,25)
InChIKeyHLWWTMLSWDZTLX-UHFFFAOYSA-N
XLogP2.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methylisoindole-1,3-dione
CID 131999738
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175762489
2-(2,6-dioxopiperidin-3-yl)-4-methoxyisoindole-1,3-dione
CID 158666282
4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 134488749
3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342479
4-(cyclopentylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153358702
2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-4-carboxamide
CID 167342255
4-(cyclohexylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146870687
4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione
CID 138628553

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione?
The IUPAC name of 4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione (CID 138466808) is 4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione?
The canonical SMILES for 4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3c(OC4CCC4)ccc(C(F)(F)F)c3C2=O)C(=O)N1.
What is the InChIKey of 4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione?
The InChIKey is HLWWTMLSWDZTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5/c19-18(20,21)9-4-6-11(28-8-2-1-3-8)14-13(9)16(26)23(17(14)27)10-5-7-12(24)22-15(10)25/h4,6,8,10H,1-3,5,7H2,(H,22,24,25).
What are the key properties of 4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione?
4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione has a molecular weight of 396.32 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyloxy-2-(2,6-dioxopiperidin-3-yl)-7-(trifluoromethyl)isoindole-1,3-dione is sourced from PubChem (CID 138466808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).