1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone

C22H25FN4O6 — CID 87771498

IUPAC1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone
SMILESCc1cc([N+](=O)[O-])c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25FN4O6/c1-14-8-19(26(29)30)22(20(9-14)27(31)32)33-13-21(28)25-11-15(2)24(10-16(25)3)12-17-4-6-18(23)7-5-17/h4-9,15-16H,10-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyIYUVZVCSBOFWTN-CVEARBPZSA-N
MW460.46 g/mol
LogP3.45
Rot. Bonds7

About 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone

1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone (PubChem CID 87771498) has the molecular formula C22H25FN4O6 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone
PubChem CID87771498
Molecular FormulaC22H25FN4O6
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone
SMILESCc1cc([N+](=O)[O-])c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25FN4O6/c1-14-8-19(26(29)30)22(20(9-14)27(31)32)33-13-21(28)25-11-15(2)24(10-16(25)3)12-17-4-6-18(23)7-5-17/h4-9,15-16H,10-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyIYUVZVCSBOFWTN-CVEARBPZSA-N
XLogP3.45
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone 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

1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone
CID 22264626
2-(2,6-dinitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 87772179
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
2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54055750
2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid
CID 22263763
5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde
CID 54448421
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone
CID 54032847
2-(3,5-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69295816
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-5-nitrophenoxy)ethanone
CID 22265118
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone
CID 54124378
2-(2,6-dichloro-4-fluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 142644957

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone?
The IUPAC name of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone (CID 87771498) is 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone.
What is the SMILES notation for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone?
The canonical SMILES for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone is Cc1cc([N+](=O)[O-])c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone?
The InChIKey is IYUVZVCSBOFWTN-CVEARBPZSA-N. The full InChI is InChI=1S/C22H25FN4O6/c1-14-8-19(26(29)30)22(20(9-14)27(31)32)33-13-21(28)25-11-15(2)24(10-16(25)3)12-17-4-6-18(23)7-5-17/h4-9,15-16H,10-13H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone?
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone has a molecular weight of 460.46 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone is sourced from PubChem (CID 87771498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).