N-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide

C21H19BrFN3O4 — CID 3002808

IUPACN-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19BrFN3O4/c22-18(16-6-2-3-7-17(16)23)19(21(28)25-12-4-1-5-13-25)24-20(27)14-8-10-15(11-9-14)26(29)30/h2-3,6-11H,1,4-5,12-13H2,(H,24,27)/b19-18+
InChIKeyHSNWFDKBQQJTQE-VHEBQXMUSA-N
MW476.30 g/mol
LogP4.24
Rot. Bonds5

About N-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide

N-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 3002808) has the molecular formula C21H19BrFN3O4 and a molecular weight of 476.30 g/mol. Its IUPAC name is N-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID3002808
Molecular FormulaC21H19BrFN3O4
Molecular Weight476.30 g/mol
Exact Mass475.05
IUPAC NameN-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19BrFN3O4/c22-18(16-6-2-3-7-17(16)23)19(21(28)25-12-4-1-5-13-25)24-20(27)14-8-10-15(11-9-14)26(29)30/h2-3,6-11H,1,4-5,12-13H2,(H,24,27)/b19-18+
InChIKeyHSNWFDKBQQJTQE-VHEBQXMUSA-N
XLogP4.24
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

1,4-Bis(4-nitrobenzoyl)piperazine
CID 3092238
(4-Nitrophenyl)[4-(propan-2-yl)piperazin-1-yl]methanone
CID 764416
N,N'-bis(p-nitrobenzoyl)ethylenediamine
CID 2134211
1-(4-Nitrobenzoyl)piperazine
CID 544791
4-nitro-N-[(1E,3E)-4-phenyl-1-(1-piperidinylcarbonyl)-1,3-butadienyl]benzamide
CID 1100515
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-nitrobenzamide
CID 14783870
(2,4-Dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 138403244
(4-Benzylpiperazin-1-yl)(3-methyl-4-nitrophenyl)methanone
CID 777811
N-[2-(3-Nitro-phenyl)-1-(pyrrolidine-1-carbonyl)-vinyl]-benzamide
CID 2208187
N-benzyl-N'-(2-{4-[(4-nitrophenyl)carbonyl]piperazin-1-yl}ethyl)ethanediamide
CID 5111221
4-nitro-N-phenacylbenzamide
CID 732475
1-{3-Fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)-1-piperazinyl]phenyl}-1-propanone
CID 2230746

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide (CID 3002808) is N-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide is O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is HSNWFDKBQQJTQE-VHEBQXMUSA-N. The full InChI is InChI=1S/C21H19BrFN3O4/c22-18(16-6-2-3-7-17(16)23)19(21(28)25-12-4-1-5-13-25)24-20(27)14-8-10-15(11-9-14)26(29)30/h2-3,6-11H,1,4-5,12-13H2,(H,24,27)/b19-18+.
What are the key properties of N-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
N-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 476.30 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 3002808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).