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

C32H34ClFN4O4 — CID 170784509

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

3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784509) has the molecular formula C32H34ClFN4O4 and a molecular weight of 593.10 g/mol. Its IUPAC name is 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170784509
• Molecular Formula: C32H34ClFN4O4
• Molecular Weight: 593.10 g/mol
• Exact Mass: 592.23
• IUPAC Name: 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-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)C2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C32H34ClFN4O4/c1-32(2)10-9-20(24(15-32)19-3-5-23(33)6-4-19)16-36-11-12-37(18-36)30(41)21-13-22-17-38(31(42)28(22)25(34)14-21)26-7-8-27(39)35-29(26)40/h3-6,13-14,26H,7-12,15-18H2,1-2H3,(H,35,39,40)
• InChIKey: RGHFWHVQBYBORL-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.10
LogP ≤ 5	4.62
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-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784509) is 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-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)C2)=C(c2ccc(Cl)cc2)C1.

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

The InChIKey is RGHFWHVQBYBORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O4/c1-32(2)10-9-20(24(15-32)19-3-5-23(33)6-4-19)16-36-11-12-37(18-36)30(41)21-13-22-17-38(31(42)28(22)25(34)14-21)26-7-8-27(39)35-29(26)40/h3-6,13-14,26H,7-12,15-18H2,1-2H3,(H,35,39,40).

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

3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 593.10 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).