[4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C34H46F2N4O5 — CID 166469278

About [4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

[4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469278) has the molecular formula C34H46F2N4O5 and a molecular weight of 628.76 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: [4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469278
• Molecular Formula: C34H46F2N4O5
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.34
• IUPAC Name: [4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C(=O)N2CCC(C3CNC3)CC2)CCCC1.O=C1CCC(N2Cc3cc(OC4CCCC(F)(F)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C19H20F2N2O4.C15H26N2O/c20-19(21)7-1-2-13(9-19)27-12-3-4-14-11(8-12)10-23(18(14)26)15-5-6-16(24)22-17(15)25;1-15(6-2-3-7-15)14(18)17-8-4-12(5-9-17)13-10-16-11-13/h3-4,8,13,15H,1-2,5-7,9-10H2,(H,22,24,25);12-13,16H,2-11H2,1H3
• InChIKey: KGCRJOBZIPKPBY-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	4.43
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 [4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of [4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469278) is [4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for [4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for [4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C(=O)N2CCC(C3CNC3)CC2)CCCC1.O=C1CCC(N2Cc3cc(OC4CCCC(F)(F)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of [4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KGCRJOBZIPKPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4.C15H26N2O/c20-19(21)7-1-2-13(9-19)27-12-3-4-14-11(8-12)10-23(18(14)26)15-5-6-16(24)22-17(15)25;1-15(6-2-3-7-15)14(18)17-8-4-12(5-9-17)13-10-16-11-13/h3-4,8,13,15H,1-2,5-7,9-10H2,(H,22,24,25);12-13,16H,2-11H2,1H3.

What are the key properties of [4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

[4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 628.76 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(azetidin-3-yl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;3-[6-(3,3-difluorocyclohexyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).