2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate

C25H25Cl3N6O6 — CID 155469765

About 2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate

2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155469765) has the molecular formula C25H25Cl3N6O6 and a molecular weight of 611.87 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 155469765
• Molecular Formula: C25H25Cl3N6O6
• Molecular Weight: 611.87 g/mol
• Exact Mass: 610.09
• IUPAC Name: 2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)OCC(Cl)(Cl)Cl)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C25H25Cl3N6O6/c26-25(27,28)13-40-24(39)32-8-6-15(7-9-32)33-12-14(11-30-33)10-29-17-3-1-2-16-20(17)23(38)34(22(16)37)18-4-5-19(35)31-21(18)36/h1-3,11-12,15,18,29H,4-10,13H2,(H,31,35,36)
• InChIKey: SNNHNKPZZQLPSZ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.87
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 155469765) is 2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate is O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)OCC(Cl)(Cl)Cl)CC5)c4)c3C2=O)C(=O)N1.

What is the InChIKey of 2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is SNNHNKPZZQLPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N6O6/c26-25(27,28)13-40-24(39)32-8-6-15(7-9-32)33-12-14(11-30-33)10-29-17-3-1-2-16-20(17)23(38)34(22(16)37)18-4-5-19(35)31-21(18)36/h1-3,11-12,15,18,29H,4-10,13H2,(H,31,35,36).

What are the key properties of 2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate?

2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 611.87 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155469765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).