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

C24H27F3N6O5 — CID 167990973

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

3-[3-oxo-6-[4-(2-piperidin-1-ylethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 167990973) has the molecular formula C24H27F3N6O5 and a molecular weight of 536.51 g/mol. Its IUPAC name is 3-[3-oxo-6-[4-(2-piperidin-1-ylethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[4-(2-piperidin-1-ylethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 167990973
• Molecular Formula: C24H27F3N6O5
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.20
• IUPAC Name: 3-[3-oxo-6-[4-(2-piperidin-1-ylethyl)triazol-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(CCN5CCCCC5)nn4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C22H26N6O3.C2HF3O2/c29-20-7-6-19(21(30)23-20)27-13-15-12-17(4-5-18(15)22(27)31)28-14-16(24-25-28)8-11-26-9-2-1-3-10-26;3-2(4,5)1(6)7/h4-5,12,14,19H,1-3,6-11,13H2,(H,23,29,30);(H,6,7)
• InChIKey: QNTUJOKSWIRKII-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
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-(2-piperidin-1-ylethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[3-oxo-6-[4-(2-piperidin-1-ylethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 167990973) is 3-[3-oxo-6-[4-(2-piperidin-1-ylethyl)triazol-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-(2-piperidin-1-ylethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[3-oxo-6-[4-(2-piperidin-1-ylethyl)triazol-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(CCN5CCCCC5)nn4)ccc3C2=O)C(=O)N1.

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

The InChIKey is QNTUJOKSWIRKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3.C2HF3O2/c29-20-7-6-19(21(30)23-20)27-13-15-12-17(4-5-18(15)22(27)31)28-14-16(24-25-28)8-11-26-9-2-1-3-10-26;3-2(4,5)1(6)7/h4-5,12,14,19H,1-3,6-11,13H2,(H,23,29,30);(H,6,7).

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

3-[3-oxo-6-[4-(2-piperidin-1-ylethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 536.51 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[4-(2-piperidin-1-ylethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167990973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).