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

C22H26FN3O4 — CID 54032847

IUPAC1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone
SMILESCc1c(OCC(=O)N2C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H26FN3O4/c1-15-12-25(16(2)11-24(15)13-18-7-9-19(23)10-8-18)22(27)14-30-21-6-4-5-20(17(21)3)26(28)29/h4-10,15-16H,11-14H2,1-3H3/t15-,16+/m0/s1
InChIKeyLGVKEGLRSHYURY-JKSUJKDBSA-N
MW415.47 g/mol
LogP3.54
Rot. Bonds6

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

1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone (PubChem CID 54032847) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone
PubChem CID54032847
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone
SMILESCc1c(OCC(=O)N2C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H26FN3O4/c1-15-12-25(16(2)11-24(15)13-18-7-9-19(23)10-8-18)22(27)14-30-21-6-4-5-20(17(21)3)26(28)29/h4-10,15-16H,11-14H2,1-3H3/t15-,16+/m0/s1
InChIKeyLGVKEGLRSHYURY-JKSUJKDBSA-N
XLogP3.54
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.54
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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Related Compounds

2-(2,6-dinitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 87772179
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 22265102
3-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid
CID 69297305
3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid
CID 54523571
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-(2,4-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-(2-methyl-5-nitrophenoxy)ethanone
CID 22265118
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone
CID 54130851
2-(2,3-difluoro-6-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54055750
2-(2-fluoro-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264318
2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54305240

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone?
The IUPAC name of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone (CID 54032847) is 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone?
The canonical SMILES for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone is Cc1c(OCC(=O)N2C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]2C)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone?
The InChIKey is LGVKEGLRSHYURY-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-15-12-25(16(2)11-24(15)13-18-7-9-19(23)10-8-18)22(27)14-30-21-6-4-5-20(17(21)3)26(28)29/h4-10,15-16H,11-14H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone?
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone has a molecular weight of 415.47 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone is sourced from PubChem (CID 54032847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).