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

C32H30ClFN4O4 — CID 170784256

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

3-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]-2-(fluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784256) has the molecular formula C32H30ClFN4O4 and a molecular weight of 589.07 g/mol. Its IUPAC name is 3-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]-2-(fluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]-2-(fluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170784256
• Molecular Formula: C32H30ClFN4O4
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.19
• IUPAC Name: 3-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]-2-(fluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C(=O)N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4CF)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C32H30ClFN4O4/c33-24-8-5-20(6-9-24)26-4-2-1-3-22(26)17-36-13-14-37(25(16-34)19-36)31(41)21-7-10-27-23(15-21)18-38(32(27)42)28-11-12-29(39)35-30(28)40/h1-10,15,25,28H,11-14,16-19H2,(H,35,39,40)
• InChIKey: NEZICGIWOPLPPS-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	4.06
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)phenyl]methyl]-2-(fluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]-2-(fluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784256) is 3-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]-2-(fluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]-2-(fluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C(=O)N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4CF)ccc3C2=O)C(=O)N1.

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

The InChIKey is NEZICGIWOPLPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN4O4/c33-24-8-5-20(6-9-24)26-4-2-1-3-22(26)17-36-13-14-37(25(16-34)19-36)31(41)21-7-10-27-23(15-21)18-38(32(27)42)28-11-12-29(39)35-30(28)40/h1-10,15,25,28H,11-14,16-19H2,(H,35,39,40).

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

3-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]-2-(fluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 589.07 g/mol, XLogP of 4.06, 6 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)phenyl]methyl]-2-(fluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).