3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H28F2N4O3 — CID 170649525

About 3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170649525) has the molecular formula C30H28F2N4O3 and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170649525
• Molecular Formula: C30H28F2N4O3
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: 3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(-c4nccc(CN5CCC(F)(c6ccccc6)CC5)c4F)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H28F2N4O3/c31-26-20(17-35-14-11-30(32,12-15-35)22-4-2-1-3-5-22)10-13-33-27(26)19-6-7-23-21(16-19)18-36(29(23)39)24-8-9-25(37)34-28(24)38/h1-7,10,13,16,24H,8-9,11-12,14-15,17-18H2,(H,34,37,38)
• InChIKey: CHDGVUUMDYFZGW-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	4.11
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-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170649525) is 3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4nccc(CN5CCC(F)(c6ccccc6)CC5)c4F)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CHDGVUUMDYFZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O3/c31-26-20(17-35-14-11-30(32,12-15-35)22-4-2-1-3-5-22)10-13-33-27(26)19-6-7-23-21(16-19)18-36(29(23)39)24-8-9-25(37)34-28(24)38/h1-7,10,13,16,24H,8-9,11-12,14-15,17-18H2,(H,34,37,38).

What are the key properties of 3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 530.58 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170649525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).