3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

About 3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469946) has the molecular formula C34H44F2N4O5 and a molecular weight of 626.75 g/mol. Its IUPAC name is 3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	166469946
Molecular Formula	C34H44F2N4O5
Molecular Weight	626.75 g/mol
Exact Mass	626.33
IUPAC Name	3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	CC1(C(=O)N2CCC(C3CN(C4C(Oc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CCCC4(F)F)C3)CC2)CCCC1
InChI	InChI=1S/C34H44F2N4O5/c1-33(12-2-3-13-33)32(44)38-15-10-21(11-16-38)23-18-39(19-23)29-27(5-4-14-34(29,35)36)45-24-6-7-25-22(17-24)20-40(31(25)43)26-8-9-28(41)37-30(26)42/h6-7,17,21,23,26-27,29H,2-5,8-16,18-20H2,1H3,(H,37,41,42)
InChIKey	YCMWJXBWJWRKMU-UHFFFAOYSA-N
XLogP	4.13
TPSA	99.26 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469946) is 3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C(=O)N2CCC(C3CN(C4C(Oc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CCCC4(F)F)C3)CC2)CCCC1.

What is the InChIKey of 3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YCMWJXBWJWRKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F2N4O5/c1-33(12-2-3-13-33)32(44)38-15-10-21(11-16-38)23-18-39(19-23)29-27(5-4-14-34(29,35)36)45-24-6-7-25-22(17-24)20-40(31(25)43)26-8-9-28(41)37-30(26)42/h6-7,17,21,23,26-27,29H,2-5,8-16,18-20H2,1H3,(H,37,41,42).

What are the key properties of 3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 626.75 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3,3-difluoro-2-[3-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).