3-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H30Cl2F2N4O3 — CID 177163363

About 3-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177163363) has the molecular formula C30H30Cl2F2N4O3 and a molecular weight of 603.50 g/mol. Its IUPAC name is 3-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177163363
• Molecular Formula: C30H30Cl2F2N4O3
• Molecular Weight: 603.50 g/mol
• Exact Mass: 602.17
• IUPAC Name: 3-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cccc(CN4CCC(N5CC=C(c6cccc(Cl)c6Cl)CC5)C(F)(F)C4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C30H30Cl2F2N4O3/c31-22-6-2-5-21(27(22)32)18-9-13-37(14-10-18)24-11-12-36(17-30(24,33)34)15-19-3-1-4-20-16-38(29(41)26(19)20)23-7-8-25(39)35-28(23)40/h1-6,9,23-24H,7-8,10-17H2,(H,35,39,40)
• InChIKey: BZJPWKUVJUPJGS-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.50
LogP ≤ 5	4.75
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-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177163363) is 3-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN4CCC(N5CC=C(c6cccc(Cl)c6Cl)CC5)C(F)(F)C4)c3C2=O)C(=O)N1.

What is the InChIKey of 3-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BZJPWKUVJUPJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2F2N4O3/c31-22-6-2-5-21(27(22)32)18-9-13-37(14-10-18)24-11-12-36(17-30(24,33)34)15-19-3-1-4-20-16-38(29(41)26(19)20)23-7-8-25(39)35-28(23)40/h1-6,9,23-24H,7-8,10-17H2,(H,35,39,40).

What are the key properties of 3-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 603.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[4-(2,3-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177163363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).