3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C23H25F3N6O6 — CID 167852447

About 3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 167852447) has the molecular formula C23H25F3N6O6 and a molecular weight of 538.48 g/mol. Its IUPAC name is 3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 167852447
• Molecular Formula: C23H25F3N6O6
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.18
• IUPAC Name: 3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: NC(c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1)C1CCOCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N6O4.C2HF3O2/c22-19(12-5-7-31-8-6-12)16-11-27(25-24-16)14-2-1-13-10-26(21(30)15(13)9-14)17-3-4-18(28)23-20(17)29;3-2(4,5)1(6)7/h1-2,9,11-12,17,19H,3-8,10,22H2,(H,23,28,29);(H,6,7)
• InChIKey: LZSNFXGIANZSNJ-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 169.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 167852447) is 3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is NC(c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1)C1CCOCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The InChIKey is LZSNFXGIANZSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4.C2HF3O2/c22-19(12-5-7-31-8-6-12)16-11-27(25-24-16)14-2-1-13-10-26(21(30)15(13)9-14)17-3-4-18(28)23-20(17)29;3-2(4,5)1(6)7/h1-2,9,11-12,17,19H,3-8,10,22H2,(H,23,28,29);(H,6,7).

What are the key properties of 3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 538.48 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167852447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).