1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone

C24H27FN4O4 — CID 11465204

IUPAC1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C24H27FN4O4/c1-17(30)18-5-7-23(21(25)15-18)27-11-13-28(14-12-27)24(31)20-16-19(29(32)33)6-8-22(20)26-9-3-2-4-10-26/h5-8,15-16H,2-4,9-14H2,1H3
InChIKeySDHZEMOLXNOMQA-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.89
Rot. Bonds5

About 1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 11465204) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
PubChem CID11465204
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C24H27FN4O4/c1-17(30)18-5-7-23(21(25)15-18)27-11-13-28(14-12-27)24(31)20-16-19(29(32)33)6-8-22(20)26-9-3-2-4-10-26/h5-8,15-16H,2-4,9-14H2,1H3
InChIKeySDHZEMOLXNOMQA-UHFFFAOYSA-N
XLogP3.89
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(3-Fluoro-4-{4-[2-(4-methyl-1-piperazinyl)-5-nitrobenzoyl]-1-piperazinyl}phenyl)-1-propanone
CID 2885266
3-(2-Fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one
CID 15993299
2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4(3H)-one
CID 15997213
(2,4-Dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 138403244
1-[5-Fluoro-4-(4-{2-fluoro-4-nitrophenyl}-1-piperazinyl)-2-methylphenyl]ethanone
CID 2871886
1-{3-Fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)-1-piperazinyl]phenyl}-1-propanone
CID 2230746
(4-Methylphenyl)[5-nitro-2-(1-piperidinyl)phenyl]methanone
CID 2899437
1-Methyl-4-[4-nitro-2-(1-piperidinylcarbonyl)phenyl]piperazine
CID 2935079
N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 9304280
N-[2-(dimethylamino)ethyl]-2-nitro-9-oxo-10H-acridine-4-carboxamide
CID 10450779
2-(4-(2-Morpholino-5-nitrobenzoyl)piperazin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 11156047
Ethanone, 1-[3-fluoro-4-[4-[2-(4-morpholinyl)-5-nitrobenzoyl]-1-piperazinyl]phenyl]-
CID 11396919

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone (CID 11465204) is 1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is SDHZEMOLXNOMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-17(30)18-5-7-23(21(25)15-18)27-11-13-28(14-12-27)24(31)20-16-19(29(32)33)6-8-22(20)26-9-3-2-4-10-26/h5-8,15-16H,2-4,9-14H2,1H3.
What are the key properties of 1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 454.50 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 11465204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).