3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H32F2N4O4 — CID 168961683

About 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168961683) has the molecular formula C32H32F2N4O4 and a molecular weight of 574.63 g/mol. Its IUPAC name is 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168961683
• Molecular Formula: C32H32F2N4O4
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.24
• IUPAC Name: 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CN(Cc5c(F)cccc5F)CC[C@@H]4NCc4ccccc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C32H32F2N4O4/c33-25-7-4-8-26(34)24(25)18-37-14-13-27(35-16-20-5-2-1-3-6-20)29(19-37)42-22-9-10-23-21(15-22)17-38(32(23)41)28-11-12-30(39)36-31(28)40/h1-10,15,27-29,35H,11-14,16-19H2,(H,36,39,40)/t27-,28?,29-/m0/s1
• InChIKey: GWJAJTQOSWZZIY-QBGWAWDMSA-N
• XLogP: 3.54
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168961683) is 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CN(Cc5c(F)cccc5F)CC[C@@H]4NCc4ccccc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GWJAJTQOSWZZIY-QBGWAWDMSA-N. The full InChI is InChI=1S/C32H32F2N4O4/c33-25-7-4-8-26(34)24(25)18-37-14-13-27(35-16-20-5-2-1-3-6-20)29(19-37)42-22-9-10-23-21(15-22)17-38(32(23)41)28-11-12-30(39)36-31(28)40/h1-10,15,27-29,35H,11-14,16-19H2,(H,36,39,40)/t27-,28?,29-/m0/s1.

What are the key properties of 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 574.63 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168961683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).