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

C21H18F3N7O5 — CID 167836286

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

3-[6-[4-(imidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 167836286) has the molecular formula C21H18F3N7O5 and a molecular weight of 505.41 g/mol. Its IUPAC name is 3-[6-[4-(imidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[6-[4-(imidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 167836286
• Molecular Formula: C21H18F3N7O5
• Molecular Weight: 505.41 g/mol
• Exact Mass: 505.13
• IUPAC Name: 3-[6-[4-(imidazol-1-ylmethyl)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(N2Cc3cc(-n4cc(Cn5ccnc5)nn4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C19H17N7O3.C2HF3O2/c27-17-4-3-16(18(28)21-17)25-8-12-7-14(1-2-15(12)19(25)29)26-10-13(22-23-26)9-24-6-5-20-11-24;3-2(4,5)1(6)7/h1-2,5-7,10-11,16H,3-4,8-9H2,(H,21,27,28);(H,6,7)
• InChIKey: OGHUADOTRUBGJM-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 152.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
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-[6-[4-(imidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[6-[4-(imidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 167836286) is 3-[6-[4-(imidazol-1-ylmethyl)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-[6-[4-(imidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[6-[4-(imidazol-1-ylmethyl)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(N2Cc3cc(-n4cc(Cn5ccnc5)nn4)ccc3C2=O)C(=O)N1.

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

The InChIKey is OGHUADOTRUBGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O3.C2HF3O2/c27-17-4-3-16(18(28)21-17)25-8-12-7-14(1-2-15(12)19(25)29)26-10-13(22-23-26)9-24-6-5-20-11-24;3-2(4,5)1(6)7/h1-2,5-7,10-11,16H,3-4,8-9H2,(H,21,27,28);(H,6,7).

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

3-[6-[4-(imidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 505.41 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(imidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167836286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).