3-[5-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C28H26F3N7O7 — CID 167844354

About 3-[5-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[5-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 167844354) has the molecular formula C28H26F3N7O7 and a molecular weight of 629.55 g/mol. Its IUPAC name is 3-[5-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]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-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 167844354
• Molecular Formula: C28H26F3N7O7
• Molecular Weight: 629.55 g/mol
• Exact Mass: 629.18
• IUPAC Name: 3-[5-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CCC(N2Cc3ccc(-n4cc(C(=O)N5CCN(c6ccccc6O)CC5)nn4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H25N7O5.C2HF3O2/c34-22-4-2-1-3-20(22)30-9-11-31(12-10-30)26(38)19-15-33(29-28-19)17-6-5-16-14-32(25(37)18(16)13-17)21-7-8-23(35)27-24(21)36;3-2(4,5)1(6)7/h1-6,13,15,21,34H,7-12,14H2,(H,27,35,36);(H,6,7)
• InChIKey: HHOYTEJYRBIOQI-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 178.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.55
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]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-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 167844354) is 3-[5-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]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-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]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-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC(N2Cc3ccc(-n4cc(C(=O)N5CCN(c6ccccc6O)CC5)nn4)cc3C2=O)C(=O)N1.

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

The InChIKey is HHOYTEJYRBIOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O5.C2HF3O2/c34-22-4-2-1-3-20(22)30-9-11-31(12-10-30)26(38)19-15-33(29-28-19)17-6-5-16-14-32(25(37)18(16)13-17)21-7-8-23(35)27-24(21)36;3-2(4,5)1(6)7/h1-6,13,15,21,34H,7-12,14H2,(H,27,35,36);(H,6,7).

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

3-[5-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 629.55 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167844354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).