3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid

C22H24FN3O6 — CID 54523571

IUPAC3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C22H24FN3O6/c1-14-11-25(15(2)10-24(14)12-16-6-8-17(23)9-7-16)20(27)13-32-19-5-3-4-18(22(28)29)21(19)26(30)31/h3-9,14-15H,10-13H2,1-2H3,(H,28,29)/t14-,15+/m0/s1
InChIKeyYRNUVWMXWVTCDN-LSDHHAIUSA-N
MW445.45 g/mol
LogP2.93
Rot. Bonds7

About 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid

3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid (PubChem CID 54523571) has the molecular formula C22H24FN3O6 and a molecular weight of 445.45 g/mol. Its IUPAC name is 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid
PubChem CID54523571
Molecular FormulaC22H24FN3O6
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C22H24FN3O6/c1-14-11-25(15(2)10-24(14)12-16-6-8-17(23)9-7-16)20(27)13-32-19-5-3-4-18(22(28)29)21(19)26(30)31/h3-9,14-15H,10-13H2,1-2H3,(H,28,29)/t14-,15+/m0/s1
InChIKeyYRNUVWMXWVTCDN-LSDHHAIUSA-N
XLogP2.93
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid
CID 69297305
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-3-nitrophenoxy)ethanone
CID 54032847
2-(2,6-dinitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 87772179
2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid
CID 69297299
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 22265102
2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54305240
2-(2-fluoro-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264318
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-5-nitrophenoxy)ethanone
CID 22265118
2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid
CID 22263763
2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-iodobenzoic acid
CID 54325820
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylmethoxyphenoxy)ethanone
CID 54489131
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 22264756

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid?
The IUPAC name of 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid (CID 54523571) is 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid?
The canonical SMILES for 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid?
The InChIKey is YRNUVWMXWVTCDN-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H24FN3O6/c1-14-11-25(15(2)10-24(14)12-16-6-8-17(23)9-7-16)20(27)13-32-19-5-3-4-18(22(28)29)21(19)26(30)31/h3-9,14-15H,10-13H2,1-2H3,(H,28,29)/t14-,15+/m0/s1.
What are the key properties of 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid?
3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid has a molecular weight of 445.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid is sourced from PubChem (CID 54523571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).