1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde

C21H20BrFN4O6 — CID 170105180

IUPAC1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde
SMILESCNc1ccc(Br)cc1C(=O)N1CCN(C(=O)COc2ccc(F)c([N+](=O)[O-])c2)CC1C=O
InChIInChI=1S/C21H20BrFN4O6/c1-24-18-5-2-13(22)8-16(18)21(30)26-7-6-25(10-14(26)11-28)20(29)12-33-15-3-4-17(23)19(9-15)27(31)32/h2-5,8-9,11,14,24H,6-7,10,12H2,1H3
InChIKeyVGFUCYLYSURLCJ-UHFFFAOYSA-N
MW523.32 g/mol
LogP2.47
Rot. Bonds7

About 1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde

1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde (PubChem CID 170105180) has the molecular formula C21H20BrFN4O6 and a molecular weight of 523.32 g/mol. Its IUPAC name is 1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde
PubChem CID170105180
Molecular FormulaC21H20BrFN4O6
Molecular Weight523.32 g/mol
Exact Mass522.06
IUPAC Name1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde
SMILESCNc1ccc(Br)cc1C(=O)N1CCN(C(=O)COc2ccc(F)c([N+](=O)[O-])c2)CC1C=O
InChIInChI=1S/C21H20BrFN4O6/c1-24-18-5-2-13(22)8-16(18)21(30)26-7-6-25(10-14(26)11-28)20(29)12-33-15-3-4-17(23)19(9-15)27(31)32/h2-5,8-9,11,14,24H,6-7,10,12H2,1H3
InChIKeyVGFUCYLYSURLCJ-UHFFFAOYSA-N
XLogP2.47
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde
CID 170105292
4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde
CID 170105453
1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde
CID 169133757
4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde
CID 170105621
5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde
CID 22263659
(5-bromo-2-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55174313
2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119472146
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 119411617
1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 51142094
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 94780655
2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472145
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 102739663

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde?
The IUPAC name of 1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde (CID 170105180) is 1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde?
The canonical SMILES for 1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde is CNc1ccc(Br)cc1C(=O)N1CCN(C(=O)COc2ccc(F)c([N+](=O)[O-])c2)CC1C=O.
What is the InChIKey of 1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde?
The InChIKey is VGFUCYLYSURLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN4O6/c1-24-18-5-2-13(22)8-16(18)21(30)26-7-6-25(10-14(26)11-28)20(29)12-33-15-3-4-17(23)19(9-15)27(31)32/h2-5,8-9,11,14,24H,6-7,10,12H2,1H3.
What are the key properties of 1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde?
1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde has a molecular weight of 523.32 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 170105180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).