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

C21H23ClFN3O4 — CID 69297191

IUPAC2-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)COc2ccc(Cl)cc2[N+](=O)[O-])[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C21H23ClFN3O4/c1-14-11-25(15(2)10-24(14)12-16-3-6-18(23)7-4-16)21(27)13-30-20-8-5-17(22)9-19(20)26(28)29/h3-9,14-15H,10-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyKQYBWAWAMAJIEQ-CABCVRRESA-N
MW435.88 g/mol
LogP3.89
Rot. Bonds6

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

2-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 69297191) has the molecular formula C21H23ClFN3O4 and a molecular weight of 435.88 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID69297191
Molecular FormulaC21H23ClFN3O4
Molecular Weight435.88 g/mol
Exact Mass435.14
IUPAC Name2-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)COc2ccc(Cl)cc2[N+](=O)[O-])[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C21H23ClFN3O4/c1-14-11-25(15(2)10-24(14)12-16-3-6-18(23)7-4-16)21(27)13-30-20-8-5-17(22)9-19(20)26(28)29/h3-9,14-15H,10-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyKQYBWAWAMAJIEQ-CABCVRRESA-N
XLogP3.89
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.89
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-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 69297191) is 2-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2[N+](=O)[O-])[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is KQYBWAWAMAJIEQ-CABCVRRESA-N. The full InChI is InChI=1S/C21H23ClFN3O4/c1-14-11-25(15(2)10-24(14)12-16-3-6-18(23)7-4-16)21(27)13-30-20-8-5-17(22)9-19(20)26(28)29/h3-9,14-15H,10-13H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 2-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 435.88 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 69297191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).