N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide

C22H18F3N3O5 — CID 176511243

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide
SMILESO=C1CCC(N2Cc3c(CNC(=O)c4cccc(OC(F)(F)F)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H18F3N3O5/c23-22(24,25)33-14-5-1-3-12(9-14)19(30)26-10-13-4-2-6-15-16(13)11-28(21(15)32)17-7-8-18(29)27-20(17)31/h1-6,9,17H,7-8,10-11H2,(H,26,30)(H,27,29,31)
InChIKeyHPGFLYLWBATAPT-UHFFFAOYSA-N
MW461.40 g/mol
LogP2.28
Rot. Bonds5

About N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide (PubChem CID 176511243) has the molecular formula C22H18F3N3O5 and a molecular weight of 461.40 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide
PubChem CID176511243
Molecular FormulaC22H18F3N3O5
Molecular Weight461.40 g/mol
Exact Mass461.12
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide
SMILESO=C1CCC(N2Cc3c(CNC(=O)c4cccc(OC(F)(F)F)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H18F3N3O5/c23-22(24,25)33-14-5-1-3-12(9-14)19(30)26-10-13-4-2-6-15-16(13)11-28(21(15)32)17-7-8-18(29)27-20(17)31/h1-6,9,17H,7-8,10-11H2,(H,26,30)(H,27,29,31)
InChIKeyHPGFLYLWBATAPT-UHFFFAOYSA-N
XLogP2.28
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide (CID 176511243) is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide is O=C1CCC(N2Cc3c(CNC(=O)c4cccc(OC(F)(F)F)c4)cccc3C2=O)C(=O)N1.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is HPGFLYLWBATAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5/c23-22(24,25)33-14-5-1-3-12(9-14)19(30)26-10-13-4-2-6-15-16(13)11-28(21(15)32)17-7-8-18(29)27-20(17)31/h1-6,9,17H,7-8,10-11H2,(H,26,30)(H,27,29,31).
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide?
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 461.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 176511243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).