[3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate

C25H21ClF4N4O7 — CID 176717948

About [3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate

[3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate (PubChem CID 176717948) has the molecular formula C25H21ClF4N4O7 and a molecular weight of 600.91 g/mol. Its IUPAC name is [3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate
• PubChem CID: 176717948
• Molecular Formula: C25H21ClF4N4O7
• Molecular Weight: 600.91 g/mol
• Exact Mass: 600.10
• IUPAC Name: [3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate
• SMILES: O=C1CCC(N2Cc3c(Cl)cc(CNC(=O)OC4CC(O)(c5cccnc5OC(F)(F)F)C4)c(F)c3C2=O)C(=O)N1
• InChI: InChI=1S/C25H21ClF4N4O7/c26-15-6-11(19(27)18-13(15)10-34(22(18)37)16-3-4-17(35)33-20(16)36)9-32-23(38)40-12-7-24(39,8-12)14-2-1-5-31-21(14)41-25(28,29)30/h1-2,5-6,12,16,39H,3-4,7-10H2,(H,32,38)(H,33,35,36)
• InChIKey: JMXURGGFBPJDOL-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.91
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

The IUPAC name of [3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate (CID 176717948) is [3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate.

What is the SMILES notation for [3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

The canonical SMILES for [3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate is O=C1CCC(N2Cc3c(Cl)cc(CNC(=O)OC4CC(O)(c5cccnc5OC(F)(F)F)C4)c(F)c3C2=O)C(=O)N1.

What is the InChIKey of [3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

The InChIKey is JMXURGGFBPJDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N4O7/c26-15-6-11(19(27)18-13(15)10-34(22(18)37)16-3-4-17(35)33-20(16)36)9-32-23(38)40-12-7-24(39,8-12)14-2-1-5-31-21(14)41-25(28,29)30/h1-2,5-6,12,16,39H,3-4,7-10H2,(H,32,38)(H,33,35,36).

What are the key properties of [3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

[3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate has a molecular weight of 600.91 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate is sourced from PubChem (CID 176717948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).