3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide

C27H30F2N4O3S — CID 162644358

IUPAC3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H30F2N4O3S/c28-23-7-3-21(4-8-23)27(22-5-9-24(29)10-6-22)33-17-15-32(16-18-33)14-13-26(34)31-19-20-1-11-25(12-2-20)37(30,35)36/h1-12,27H,13-19H2,(H,31,34)(H2,30,35,36)
InChIKeyFDBGAJCOUCCGFO-UHFFFAOYSA-N
MW528.63 g/mol
LogP3.03
Rot. Bonds9

About 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide

3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide (PubChem CID 162644358) has the molecular formula C27H30F2N4O3S and a molecular weight of 528.63 g/mol. Its IUPAC name is 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
PubChem CID162644358
Molecular FormulaC27H30F2N4O3S
Molecular Weight528.63 g/mol
Exact Mass528.20
IUPAC Name3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H30F2N4O3S/c28-23-7-3-21(4-8-23)27(22-5-9-24(29)10-6-22)33-17-15-32(16-18-33)14-13-26(34)31-19-20-1-11-25(12-2-20)37(30,35)36/h1-12,27H,13-19H2,(H,31,34)(H2,30,35,36)
InChIKeyFDBGAJCOUCCGFO-UHFFFAOYSA-N
XLogP3.03
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide 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 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide?
The IUPAC name of 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide (CID 162644358) is 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide?
The canonical SMILES for 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide is NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide?
The InChIKey is FDBGAJCOUCCGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3S/c28-23-7-3-21(4-8-23)27(22-5-9-24(29)10-6-22)33-17-15-32(16-18-33)14-13-26(34)31-19-20-1-11-25(12-2-20)37(30,35)36/h1-12,27H,13-19H2,(H,31,34)(H2,30,35,36).
What are the key properties of 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide?
3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide has a molecular weight of 528.63 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide is sourced from PubChem (CID 162644358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).