2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione

C29H27ClFN3O4 — CID 69105391

About 2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione

2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione (PubChem CID 69105391) has the molecular formula C29H27ClFN3O4 and a molecular weight of 536.00 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione
• PubChem CID: 69105391
• Molecular Formula: C29H27ClFN3O4
• Molecular Weight: 536.00 g/mol
• Exact Mass: 535.17
• IUPAC Name: 2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione
• SMILES: C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2N2C(=O)c3ccccc3C2=O)[C@@H](C)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C29H27ClFN3O4/c1-18-15-33(19(2)14-32(18)16-20-7-10-22(31)11-8-20)27(35)17-38-26-12-9-21(30)13-25(26)34-28(36)23-5-3-4-6-24(23)29(34)37/h3-13,18-19H,14-17H2,1-2H3/t18-,19+/m1/s1
• InChIKey: SBYXRUJKWQYLSM-MOPGFXCFSA-N
• XLogP: 4.78
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.00
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
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 2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione (CID 69105391) is 2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione is C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2N2C(=O)c3ccccc3C2=O)[C@@H](C)CN1Cc1ccc(F)cc1.

What is the InChIKey of 2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione?

The InChIKey is SBYXRUJKWQYLSM-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H27ClFN3O4/c1-18-15-33(19(2)14-32(18)16-20-7-10-22(31)11-8-20)27(35)17-38-26-12-9-21(30)13-25(26)34-28(36)23-5-3-4-6-24(23)29(34)37/h3-13,18-19H,14-17H2,1-2H3/t18-,19+/m1/s1.

What are the key properties of 2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione?

2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione has a molecular weight of 536.00 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 69105391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).