3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C26H26F3N3O4 — CID 67335013

About 3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 67335013) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 67335013
• Molecular Formula: C26H26F3N3O4
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.19
• IUPAC Name: 3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCC5C(F)(F)F)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H26F3N3O4/c27-26(28,29)22-5-2-12-31(22)13-16-6-8-17(9-7-16)15-36-21-4-1-3-18-19(21)14-32(25(18)35)20-10-11-23(33)30-24(20)34/h1,3-4,6-9,20,22H,2,5,10-15H2,(H,30,33,34)
• InChIKey: YYXYTSIKNBOENU-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 67335013) is 3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCC5C(F)(F)F)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YYXYTSIKNBOENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c27-26(28,29)22-5-2-12-31(22)13-16-6-8-17(9-7-16)15-36-21-4-1-3-18-19(21)14-32(25(18)35)20-10-11-23(33)30-24(20)34/h1,3-4,6-9,20,22H,2,5,10-15H2,(H,30,33,34).

What are the key properties of 3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 501.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 67335013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).