1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile

C33H39F2N5O5 — CID 166469342

About 1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile

1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile (PubChem CID 166469342) has the molecular formula C33H39F2N5O5 and a molecular weight of 623.70 g/mol. Its IUPAC name is 1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile
• PubChem CID: 166469342
• Molecular Formula: C33H39F2N5O5
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.29
• IUPAC Name: 1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile
• SMILES: N#CC1(C(=O)N2CCC(C3CN([C@H]4[C@@H](Oc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CCCC4(F)F)C3)CC2)CCC1
• InChI: InChI=1S/C33H39F2N5O5/c34-33(35)12-1-3-26(45-23-4-5-24-21(15-23)18-40(30(24)43)25-6-7-27(41)37-29(25)42)28(33)39-16-22(17-39)20-8-13-38(14-9-20)31(44)32(19-36)10-2-11-32/h4-5,15,20,22,25-26,28H,1-3,6-14,16-18H2,(H,37,41,42)/t25?,26-,28-/m0/s1
• InChIKey: UAUHJFYNAYONIW-KKGVWULHSA-N
• XLogP: 3.25
• TPSA: 123.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	3.25
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 1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile?

The IUPAC name of 1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile (CID 166469342) is 1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile is N#CC1(C(=O)N2CCC(C3CN([C@H]4[C@@H](Oc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CCCC4(F)F)C3)CC2)CCC1.

What is the InChIKey of 1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile?

The InChIKey is UAUHJFYNAYONIW-KKGVWULHSA-N. The full InChI is InChI=1S/C33H39F2N5O5/c34-33(35)12-1-3-26(45-23-4-5-24-21(15-23)18-40(30(24)43)25-6-7-27(41)37-29(25)42)28(33)39-16-22(17-39)20-8-13-38(14-9-20)31(44)32(19-36)10-2-11-32/h4-5,15,20,22,25-26,28H,1-3,6-14,16-18H2,(H,37,41,42)/t25?,26-,28-/m0/s1.

What are the key properties of 1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile?

1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile has a molecular weight of 623.70 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(1S,6S)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 166469342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).