3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C22H23F3N6O5 — CID 167839060

About 3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 167839060) has the molecular formula C22H23F3N6O5 and a molecular weight of 508.46 g/mol. Its IUPAC name is 3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 167839060
• Molecular Formula: C22H23F3N6O5
• Molecular Weight: 508.46 g/mol
• Exact Mass: 508.17
• IUPAC Name: 3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CCC(N2Cc3cc(-n4cc(C5CCNCC5)nn4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C20H22N6O3.C2HF3O2/c27-18-4-3-17(19(28)22-18)25-10-13-9-14(1-2-15(13)20(25)29)26-11-16(23-24-26)12-5-7-21-8-6-12;3-2(4,5)1(6)7/h1-2,9,11-12,17,21H,3-8,10H2,(H,22,27,28);(H,6,7)
• InChIKey: CISPUUSXSQMXLG-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 146.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 167839060) is 3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC(N2Cc3cc(-n4cc(C5CCNCC5)nn4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The InChIKey is CISPUUSXSQMXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3.C2HF3O2/c27-18-4-3-17(19(28)22-18)25-10-13-9-14(1-2-15(13)20(25)29)26-11-16(23-24-26)12-5-7-21-8-6-12;3-2(4,5)1(6)7/h1-2,9,11-12,17,21H,3-8,10H2,(H,22,27,28);(H,6,7).

What are the key properties of 3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 508.46 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167839060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).