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

C24H36FN3O2 — CID 67157797

IUPAC1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCC1CCCN1CCCOc1ccc(N2C(=O)CCC2CN2CCCCC2)cc1F
InChIInChI=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
InChIKeyLCHIKCINQFASQV-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.06
Rot. Bonds8

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 Name1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID67157797
Molecular FormulaC24H36FN3O2
Molecular Weight417.57 g/mol
Exact Mass417.28
IUPAC Name1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCC1CCCN1CCCOc1ccc(N2C(=O)CCC2CN2CCCCC2)cc1F
InChIInChI=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
InChIKeyLCHIKCINQFASQV-UHFFFAOYSA-N
XLogP4.06
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).