1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone

C24H25FN4O4 — CID 54130851

IUPAC1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C24H25FN4O4/c1-16-13-28(17(2)12-27(16)14-18-5-7-19(25)8-6-18)23(30)15-33-22-10-9-21(29(31)32)20-4-3-11-26-24(20)22/h3-11,16-17H,12-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyNUGBFYWHQHGUQW-DLBZAZTESA-N
MW452.49 g/mol
LogP3.78
Rot. Bonds6

About 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone

1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone (PubChem CID 54130851) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone.

Molecular Properties

Compound Name1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone
PubChem CID54130851
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C24H25FN4O4/c1-16-13-28(17(2)12-27(16)14-18-5-7-19(25)8-6-18)23(30)15-33-22-10-9-21(29(31)32)20-4-3-11-26-24(20)22/h3-11,16-17H,12-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyNUGBFYWHQHGUQW-DLBZAZTESA-N
XLogP3.78
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone with MolForge

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

Launch Full Analysis

Related Compounds

8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid
CID 54273166
2-(2,6-dinitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 87772179
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone
CID 54032847
2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54055750
2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 87771861
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 22265102
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone
CID 22264626
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone
CID 87771498
2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22265254
3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid
CID 54523571
3-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid
CID 69297305
2-(2-fluoro-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264318

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone?
The IUPAC name of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone (CID 54130851) is 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone.
What is the SMILES notation for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone?
The canonical SMILES for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone?
The InChIKey is NUGBFYWHQHGUQW-DLBZAZTESA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-16-13-28(17(2)12-27(16)14-18-5-7-19(25)8-6-18)23(30)15-33-22-10-9-21(29(31)32)20-4-3-11-26-24(20)22/h3-11,16-17H,12-15H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone?
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone has a molecular weight of 452.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone is sourced from PubChem (CID 54130851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).