3-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C35H40F2N4O4 — CID 170784108

About 3-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784108) has the molecular formula C35H40F2N4O4 and a molecular weight of 618.73 g/mol. Its IUPAC name is 3-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170784108
• Molecular Formula: C35H40F2N4O4
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.30
• IUPAC Name: 3-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CCC(CN2CCN(C(=O)c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2(C)C)=C(c2ccc(F)cc2)C1
• InChI: InChI=1S/C35H40F2N4O4/c1-34(2)12-11-22(27(17-34)21-5-7-24(36)8-6-21)18-40-14-13-39(20-35(40,3)4)32(44)26-15-23-19-41(33(45)25(23)16-28(26)37)29-9-10-30(42)38-31(29)43/h5-8,15-16,29H,9-14,17-20H2,1-4H3,(H,38,42,43)
• InChIKey: WPVYRVPNZLPQIT-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	4.93
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-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784108) is 3-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCC(CN2CCN(C(=O)c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2(C)C)=C(c2ccc(F)cc2)C1.

What is the InChIKey of 3-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WPVYRVPNZLPQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2N4O4/c1-34(2)12-11-22(27(17-34)21-5-7-24(36)8-6-21)18-40-14-13-39(20-35(40,3)4)32(44)26-15-23-19-41(33(45)25(23)16-28(26)37)29-9-10-30(42)38-31(29)43/h5-8,15-16,29H,9-14,17-20H2,1-4H3,(H,38,42,43).

What are the key properties of 3-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 618.73 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).