2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C21H22F3N3O4 — CID 54055750

IUPAC2-(2,3-difluoro-6-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)COc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C21H22F3N3O4/c1-13-10-26(14(2)9-25(13)11-15-3-5-16(22)6-4-15)19(28)12-31-21-18(27(29)30)8-7-17(23)20(21)24/h3-8,13-14H,9-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyLWCYBDZUSZIJNY-UONOGXRCSA-N
MW437.42 g/mol
LogP3.51
Rot. Bonds6

About 2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 54055750) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID54055750
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Name2-(2,3-difluoro-6-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)COc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C21H22F3N3O4/c1-13-10-26(14(2)9-25(13)11-15-3-5-16(22)6-4-15)19(28)12-31-21-18(27(29)30)8-7-17(23)20(21)24/h3-8,13-14H,9-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyLWCYBDZUSZIJNY-UONOGXRCSA-N
XLogP3.51
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.51
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-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 54055750) is 2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-difluoro-6-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)COc1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is LWCYBDZUSZIJNY-UONOGXRCSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-13-10-26(14(2)9-25(13)11-15-3-5-16(22)6-4-15)19(28)12-31-21-18(27(29)30)8-7-17(23)20(21)24/h3-8,13-14H,9-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 437.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 54055750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).