3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C34H35F5N4O4 — CID 170784381

About 3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784381) has the molecular formula C34H35F5N4O4 and a molecular weight of 658.67 g/mol. Its IUPAC name is 3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170784381
• Molecular Formula: C34H35F5N4O4
• Molecular Weight: 658.67 g/mol
• Exact Mass: 658.26
• IUPAC Name: 3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CCC(CN2CCN(C(=O)c3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)C(C(F)(F)F)C2)=C(c2ccc(F)cc2)C1
• InChI: InChI=1S/C34H35F5N4O4/c1-33(2)12-11-20(24(15-33)19-3-5-21(35)6-4-19)16-41-13-14-42(27(18-41)34(37,38)39)32(47)23-8-7-22-25(29(23)36)17-43(31(22)46)26-9-10-28(44)40-30(26)45/h3-8,26-27H,9-18H2,1-2H3,(H,40,44,45)
• InChIKey: GCLFGECDZKTXCG-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.67
LogP ≤ 5	5.08
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-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784381) is 3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCC(CN2CCN(C(=O)c3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)C(C(F)(F)F)C2)=C(c2ccc(F)cc2)C1.

What is the InChIKey of 3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GCLFGECDZKTXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F5N4O4/c1-33(2)12-11-20(24(15-33)19-3-5-21(35)6-4-19)16-41-13-14-42(27(18-41)34(37,38)39)32(47)23-8-7-22-25(29(23)36)17-43(31(22)46)26-9-10-28(44)40-30(26)45/h3-8,26-27H,9-18H2,1-2H3,(H,40,44,45).

What are the key properties of 3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 658.67 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).