3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride

C23H31ClF4N4O3 — CID 69437588

About 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride

3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride (PubChem CID 69437588) has the molecular formula C23H31ClF4N4O3 and a molecular weight of 522.97 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride
• PubChem CID: 69437588
• Molecular Formula: C23H31ClF4N4O3
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.20
• IUPAC Name: 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride
• SMILES: Cl.O=C1CC(CNC2CC2)C(=O)N1CCCN1CCN(c2cc(F)ccc2OCC(F)(F)F)CC1
• InChI: InChI=1S/C23H30F4N4O3.ClH/c24-17-2-5-20(34-15-23(25,26)27)19(13-17)30-10-8-29(9-11-30)6-1-7-31-21(32)12-16(22(31)33)14-28-18-3-4-18;/h2,5,13,16,18,28H,1,3-4,6-12,14-15H2;1H
• InChIKey: LVWIRXBCCYJJCL-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride?

The IUPAC name of 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride (CID 69437588) is 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride.

What is the SMILES notation for 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride?

The canonical SMILES for 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride is Cl.O=C1CC(CNC2CC2)C(=O)N1CCCN1CCN(c2cc(F)ccc2OCC(F)(F)F)CC1.

What is the InChIKey of 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride?

The InChIKey is LVWIRXBCCYJJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4N4O3.ClH/c24-17-2-5-20(34-15-23(25,26)27)19(13-17)30-10-8-29(9-11-30)6-1-7-31-21(32)12-16(22(31)33)14-28-18-3-4-18;/h2,5,13,16,18,28H,1,3-4,6-12,14-15H2;1H.

What are the key properties of 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride?

3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride has a molecular weight of 522.97 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride is sourced from PubChem (CID 69437588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).