3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C35H38F2N6O3 — CID 177163233

About 3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177163233) has the molecular formula C35H38F2N6O3 and a molecular weight of 628.72 g/mol. Its IUPAC name is 3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177163233
• Molecular Formula: C35H38F2N6O3
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.30
• IUPAC Name: 3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(CN4CCC(N5CCN(C(c6ccccc6)c6ccccn6)CC5)C(F)(F)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C35H38F2N6O3/c36-35(37)23-40(21-24-9-10-26-22-43(34(46)27(26)20-24)29-11-12-31(44)39-33(29)45)15-13-30(35)41-16-18-42(19-17-41)32(25-6-2-1-3-7-25)28-8-4-5-14-38-28/h1-10,14,20,29-30,32H,11-13,15-19,21-23H2,(H,39,44,45)
• InChIKey: NXFKHUAIZDUCMQ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 89.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177163233) is 3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN4CCC(N5CCN(C(c6ccccc6)c6ccccn6)CC5)C(F)(F)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NXFKHUAIZDUCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N6O3/c36-35(37)23-40(21-24-9-10-26-22-43(34(46)27(26)20-24)29-11-12-31(44)39-33(29)45)15-13-30(35)41-16-18-42(19-17-41)32(25-6-2-1-3-7-25)28-8-4-5-14-38-28/h1-10,14,20,29-30,32H,11-13,15-19,21-23H2,(H,39,44,45).

What are the key properties of 3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 628.72 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3,3-difluoro-4-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177163233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).