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

C25H23F4N3O4 — CID 53353895

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

3-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 53353895) has the molecular formula C25H23F4N3O4 and a molecular weight of 505.47 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 53353895
• Molecular Formula: C25H23F4N3O4
• Molecular Weight: 505.47 g/mol
• Exact Mass: 505.16
• IUPAC Name: 3-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CC(F)(F)C(F)(F)C5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H23F4N3O4/c26-24(27)13-31(14-25(24,28)29)10-15-4-6-16(7-5-15)12-36-20-3-1-2-17-18(20)11-32(23(17)35)19-8-9-21(33)30-22(19)34/h1-7,19H,8-14H2,(H,30,33,34)
• InChIKey: ZRSVONZPYBOIFC-UHFFFAOYSA-N
• XLogP: 3.11
• 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	505.47
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 53353895) is 3-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CC(F)(F)C(F)(F)C5)cc4)cccc3C2=O)C(=O)N1.

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

The InChIKey is ZRSVONZPYBOIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O4/c26-24(27)13-31(14-25(24,28)29)10-15-4-6-16(7-5-15)12-36-20-3-1-2-17-18(20)11-32(23(17)35)19-8-9-21(33)30-22(19)34/h1-7,19H,8-14H2,(H,30,33,34).

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

3-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 505.47 g/mol, XLogP of 3.11, 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-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 53353895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).