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

C27H27F3N6O6 — CID 155469905

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

[1-(trifluoromethyl)cyclopropyl] 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155469905) has the molecular formula C27H27F3N6O6 and a molecular weight of 588.54 g/mol. Its IUPAC name is [1-(trifluoromethyl)cyclopropyl] 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: [1-(trifluoromethyl)cyclopropyl] 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 155469905
• Molecular Formula: C27H27F3N6O6
• Molecular Weight: 588.54 g/mol
• Exact Mass: 588.19
• IUPAC Name: [1-(trifluoromethyl)cyclopropyl] 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)OC6(C(F)(F)F)CC6)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C27H27F3N6O6/c28-27(29,30)26(8-9-26)42-25(41)34-10-6-16(7-11-34)35-14-15(13-32-35)12-31-18-3-1-2-17-21(18)24(40)36(23(17)39)19-4-5-20(37)33-22(19)38/h1-3,13-14,16,19,31H,4-12H2,(H,33,37,38)
• InChIKey: SLTXIIDZSPXUSE-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.54
LogP ≤ 5	2.76
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 [1-(trifluoromethyl)cyclopropyl] 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 [1-(trifluoromethyl)cyclopropyl] 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 155469905) is [1-(trifluoromethyl)cyclopropyl] 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 [1-(trifluoromethyl)cyclopropyl] 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 [1-(trifluoromethyl)cyclopropyl] 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)OC6(C(F)(F)F)CC6)CC5)c4)c3C2=O)C(=O)N1.

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

The InChIKey is SLTXIIDZSPXUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O6/c28-27(29,30)26(8-9-26)42-25(41)34-10-6-16(7-11-34)35-14-15(13-32-35)12-31-18-3-1-2-17-21(18)24(40)36(23(17)39)19-4-5-20(37)33-22(19)38/h1-3,13-14,16,19,31H,4-12H2,(H,33,37,38).

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

[1-(trifluoromethyl)cyclopropyl] 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 588.54 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(trifluoromethyl)cyclopropyl] 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 155469905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).