4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid

C26H31F2N3O5 — CID 24748995

About 4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid

4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid (PubChem CID 24748995) has the molecular formula C26H31F2N3O5 and a molecular weight of 503.55 g/mol. Its IUPAC name is 4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid.

Molecular Properties

• Compound Name: 4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
• PubChem CID: 24748995
• Molecular Formula: C26H31F2N3O5
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.22
• IUPAC Name: 4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
• SMILES: C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1.O=CO
• InChI: InChI=1S/C25H29F2N3O3.CH2O2/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-10-5-19(26)16-23(22)27;2-1-3/h5-10,16,18H,2-4,11-15,17H2,1H3;1H,(H,2,3)/t18-;/m1./s1
• InChIKey: VPAXWNMEGKLSOJ-GMUIIQOCSA-N
• XLogP: 3.41
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid?

The IUPAC name of 4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid (CID 24748995) is 4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid.

What is the SMILES notation for 4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid?

The canonical SMILES for 4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid is C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1.O=CO.

What is the InChIKey of 4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid?

The InChIKey is VPAXWNMEGKLSOJ-GMUIIQOCSA-N. The full InChI is InChI=1S/C25H29F2N3O3.CH2O2/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-10-5-19(26)16-23(22)27;2-1-3/h5-10,16,18H,2-4,11-15,17H2,1H3;1H,(H,2,3)/t18-;/m1./s1.

What are the key properties of 4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid?

4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid has a molecular weight of 503.55 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid is sourced from PubChem (CID 24748995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).