1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one

C24H27F2N3O — CID 142269688

IUPAC1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)C(C)C1
InChIInChI=1S/C24H27F2N3O/c1-3-23(30)28-13-14-29(16(2)15-28)18-9-7-17(8-10-18)21-11-12-22(27-21)24-19(25)5-4-6-20(24)26/h4-10,16,21H,3,11-15H2,1-2H3
InChIKeyUEFMORUPBIKFFO-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.74
Rot. Bonds4

About 1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one

1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one (PubChem CID 142269688) has the molecular formula C24H27F2N3O and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one
PubChem CID142269688
Molecular FormulaC24H27F2N3O
Molecular Weight411.50 g/mol
Exact Mass411.21
IUPAC Name1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)C(C)C1
InChIInChI=1S/C24H27F2N3O/c1-3-23(30)28-13-14-29(16(2)15-28)18-9-7-17(8-10-18)21-11-12-22(27-21)24-19(25)5-4-6-20(24)26/h4-10,16,21H,3,11-15H2,1-2H3
InChIKeyUEFMORUPBIKFFO-UHFFFAOYSA-N
XLogP4.74
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one (CID 142269688) is 1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)C(C)C1.
What is the InChIKey of 1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one?
The InChIKey is UEFMORUPBIKFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O/c1-3-23(30)28-13-14-29(16(2)15-28)18-9-7-17(8-10-18)21-11-12-22(27-21)24-19(25)5-4-6-20(24)26/h4-10,16,21H,3,11-15H2,1-2H3.
What are the key properties of 1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one?
1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one has a molecular weight of 411.50 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-3-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 142269688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).