2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione

C23H25F3N4O4 — CID 10344996

About 2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione

2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 10344996) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione
• PubChem CID: 10344996
• Molecular Formula: C23H25F3N4O4
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.18
• IUPAC Name: 2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione
• SMILES: COc1nc(C)cc2c1C(=O)N(CC(O)CN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2=O
• InChI: InChI=1S/C23H25F3N4O4/c1-14-10-18-19(20(27-14)34-2)22(33)30(21(18)32)13-17(31)12-28-6-8-29(9-7-28)16-5-3-4-15(11-16)23(24,25)26/h3-5,10-11,17,31H,6-9,12-13H2,1-2H3
• InChIKey: UMOXIUJRMCUQCJ-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione?

The IUPAC name of 2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione (CID 10344996) is 2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione.

What is the SMILES notation for 2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione?

The canonical SMILES for 2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione is COc1nc(C)cc2c1C(=O)N(CC(O)CN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2=O.

What is the InChIKey of 2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione?

The InChIKey is UMOXIUJRMCUQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O4/c1-14-10-18-19(20(27-14)34-2)22(33)30(21(18)32)13-17(31)12-28-6-8-29(9-7-28)16-5-3-4-15(11-16)23(24,25)26/h3-5,10-11,17,31H,6-9,12-13H2,1-2H3.

What are the key properties of 2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione?

2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 478.47 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 10344996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).