1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one

C24H36FN3O2 — CID 67157797

About 1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one

1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 67157797) has the molecular formula C24H36FN3O2 and a molecular weight of 417.57 g/mol. Its IUPAC name is 1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
• PubChem CID: 67157797
• Molecular Formula: C24H36FN3O2
• Molecular Weight: 417.57 g/mol
• Exact Mass: 417.28
• IUPAC Name: 1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
• SMILES: CC1CCCN1CCCOc1ccc(N2C(=O)CCC2CN2CCCCC2)cc1F
• InChI: InChI=1S/C24H36FN3O2/c1-19-7-5-14-27(19)15-6-16-30-23-10-8-20(17-22(23)25)28-21(9-11-24(28)29)18-26-12-3-2-4-13-26/h8,10,17,19,21H,2-7,9,11-16,18H2,1H3
• InChIKey: LCHIKCINQFASQV-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.57
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one?

The IUPAC name of 1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 67157797) is 1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one.

What is the SMILES notation for 1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one?

The canonical SMILES for 1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one is CC1CCCN1CCCOc1ccc(N2C(=O)CCC2CN2CCCCC2)cc1F.

What is the InChIKey of 1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one?

The InChIKey is LCHIKCINQFASQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN3O2/c1-19-7-5-14-27(19)15-6-16-30-23-10-8-20(17-22(23)25)28-21(9-11-24(28)29)18-26-12-3-2-4-13-26/h8,10,17,19,21H,2-7,9,11-16,18H2,1H3.

What are the key properties of 1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one?

1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 417.57 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 67157797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).