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

C21H23F2N3O4 — CID 54305240

IUPAC2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C21H23F2N3O4/c1-14-11-25(15(2)10-24(14)12-16-3-5-17(22)6-4-16)21(27)13-30-20-8-7-18(26(28)29)9-19(20)23/h3-9,14-15H,10-13H2,1-2H3/t14-,15+/m0/s1
InChIKeySHAHYMMLYVYUBO-LSDHHAIUSA-N
MW419.43 g/mol
LogP3.37
Rot. Bonds6

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

2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 54305240) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID54305240
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C21H23F2N3O4/c1-14-11-25(15(2)10-24(14)12-16-3-5-17(22)6-4-16)21(27)13-30-20-8-7-18(26(28)29)9-19(20)23/h3-9,14-15H,10-13H2,1-2H3/t14-,15+/m0/s1
InChIKeySHAHYMMLYVYUBO-LSDHHAIUSA-N
XLogP3.37
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 54305240) is 2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is SHAHYMMLYVYUBO-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-14-11-25(15(2)10-24(14)12-16-3-5-17(22)6-4-16)21(27)13-30-20-8-7-18(26(28)29)9-19(20)23/h3-9,14-15H,10-13H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 419.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 54305240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).