4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one

C24H27F2N3O3 — CID 15987451

IUPAC4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one
SMILESO=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1
InChIInChI=1S/C24H27F2N3O3/c25-19-14-18(15-20(26)16-19)24(31)28-11-12-29(23(30)17-28)21-4-6-22(7-5-21)32-13-3-10-27-8-1-2-9-27/h4-7,14-16H,1-3,8-13,17H2
InChIKeyNOBSINPJDRJYCC-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.32
Rot. Bonds7

About 4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one

4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one (PubChem CID 15987451) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one
PubChem CID15987451
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC Name4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one
SMILESO=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1
InChIInChI=1S/C24H27F2N3O3/c25-19-14-18(15-20(26)16-19)24(31)28-11-12-29(23(30)17-28)21-4-6-22(7-5-21)32-13-3-10-27-8-1-2-9-27/h4-7,14-16H,1-3,8-13,17H2
InChIKeyNOBSINPJDRJYCC-UHFFFAOYSA-N
XLogP3.32
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.32
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 4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one?
The IUPAC name of 4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one (CID 15987451) is 4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one.
What is the SMILES notation for 4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one?
The canonical SMILES for 4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one is O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1.
What is the InChIKey of 4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one?
The InChIKey is NOBSINPJDRJYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3/c25-19-14-18(15-20(26)16-19)24(31)28-11-12-29(23(30)17-28)21-4-6-22(7-5-21)32-13-3-10-27-8-1-2-9-27/h4-7,14-16H,1-3,8-13,17H2.
What are the key properties of 4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one?
4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one has a molecular weight of 443.49 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one is sourced from PubChem (CID 15987451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).