3-[6-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C33H36ClFN4O4 — CID 170784233

About 3-[6-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784233) has the molecular formula C33H36ClFN4O4 and a molecular weight of 607.13 g/mol. Its IUPAC name is 3-[6-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170784233
• Molecular Formula: C33H36ClFN4O4
• Molecular Weight: 607.13 g/mol
• Exact Mass: 606.24
• IUPAC Name: 3-[6-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CCC(CN2CCN(C(=O)c3cc(F)c4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C33H36ClFN4O4/c1-33(2)10-9-21(25(17-33)20-3-5-24(34)6-4-20)18-37-11-13-38(14-12-37)31(42)22-15-23-19-39(32(43)29(23)26(35)16-22)27-7-8-28(40)36-30(27)41/h3-6,15-16,27H,7-14,17-19H2,1-2H3,(H,36,40,41)
• InChIKey: IDMMQLBPYALURN-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.13
LogP ≤ 5	4.66
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-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784233) is 3-[6-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCC(CN2CCN(C(=O)c3cc(F)c4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)=C(c2ccc(Cl)cc2)C1.

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

The InChIKey is IDMMQLBPYALURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN4O4/c1-33(2)10-9-21(25(17-33)20-3-5-24(34)6-4-20)18-37-11-13-38(14-12-37)31(42)22-15-23-19-39(32(43)29(23)26(35)16-22)27-7-8-28(40)36-30(27)41/h3-6,15-16,27H,7-14,17-19H2,1-2H3,(H,36,40,41).

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

3-[6-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 607.13 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).