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

C25H25FN4O6 — CID 87771861

IUPAC2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)COc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C25H25FN4O6/c1-16-13-28(17(2)12-27(16)14-18-7-9-19(26)10-8-18)24(31)15-36-25-21-6-4-3-5-20(21)22(29(32)33)11-23(25)30(34)35/h3-11,16-17H,12-15H2,1-2H3/t16-,17+/m1/s1
InChIKeyVGCQBZBLKQMZJT-SJORKVTESA-N
MW496.50 g/mol
LogP4.30
Rot. Bonds7

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

2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 87771861) has the molecular formula C25H25FN4O6 and a molecular weight of 496.50 g/mol. Its IUPAC name is 2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID87771861
Molecular FormulaC25H25FN4O6
Molecular Weight496.50 g/mol
Exact Mass496.18
IUPAC Name2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)COc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C25H25FN4O6/c1-16-13-28(17(2)12-27(16)14-18-7-9-19(26)10-8-18)24(31)15-36-25-21-6-4-3-5-20(21)22(29(32)33)11-23(25)30(34)35/h3-11,16-17H,12-15H2,1-2H3/t16-,17+/m1/s1
InChIKeyVGCQBZBLKQMZJT-SJORKVTESA-N
XLogP4.30
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 54.30
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'}

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Related Compounds

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-(2,6-dinitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 87772179
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
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 22265102
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone
CID 54130851
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone
CID 54551285
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 2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 87771861) is 2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(C(=O)COc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is VGCQBZBLKQMZJT-SJORKVTESA-N. The full InChI is InChI=1S/C25H25FN4O6/c1-16-13-28(17(2)12-27(16)14-18-7-9-19(26)10-8-18)24(31)15-36-25-21-6-4-3-5-20(21)22(29(32)33)11-23(25)30(34)35/h3-11,16-17H,12-15H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 496.50 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitronaphthalen-1-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 87771861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).