(2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate

C30H30F3N7O7 — CID 175455016

About (2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate

(2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate (PubChem CID 175455016) has the molecular formula C30H30F3N7O7 and a molecular weight of 657.61 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate
• PubChem CID: 175455016
• Molecular Formula: C30H30F3N7O7
• Molecular Weight: 657.61 g/mol
• Exact Mass: 657.22
• IUPAC Name: (2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(c6ccc(C(=O)OC(=O)C(F)(F)F)nn6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H30F3N7O7/c31-30(32,33)29(46)47-28(45)21-3-5-23(36-35-21)39-9-7-17(8-10-39)16-37-11-13-38(14-12-37)18-1-2-19-20(15-18)27(44)40(26(19)43)22-4-6-24(41)34-25(22)42/h1-3,5,15,17,22H,4,6-14,16H2,(H,34,41,42)
• InChIKey: FKZPEJQVNAEMTK-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 162.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.61
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate (CID 175455016) is (2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate is O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(c6ccc(C(=O)OC(=O)C(F)(F)F)nn6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate?

The InChIKey is FKZPEJQVNAEMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O7/c31-30(32,33)29(46)47-28(45)21-3-5-23(36-35-21)39-9-7-17(8-10-39)16-37-11-13-38(14-12-37)18-1-2-19-20(15-18)27(44)40(26(19)43)22-4-6-24(41)34-25(22)42/h1-3,5,15,17,22H,4,6-14,16H2,(H,34,41,42).

What are the key properties of (2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate?

(2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate has a molecular weight of 657.61 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 175455016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).