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

C17H23FN4O3 — CID 540566

IUPAC1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc([N+](=O)[O-])cc(F)c2N2CCCCC2)CC1
InChIInChI=1S/C17H23FN4O3/c1-13(23)19-7-9-20(10-8-19)16-12-14(22(24)25)11-15(18)17(16)21-5-3-2-4-6-21/h11-12H,2-10H2,1H3
InChIKeyFKHNGMJRXGMTQH-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.39
Rot. Bonds3

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

1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone (PubChem CID 540566) has the molecular formula C17H23FN4O3 and a molecular weight of 350.39 g/mol. Its IUPAC name is 1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
PubChem CID540566
Molecular FormulaC17H23FN4O3
Molecular Weight350.39 g/mol
Exact Mass350.18
IUPAC Name1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc([N+](=O)[O-])cc(F)c2N2CCCCC2)CC1
InChIInChI=1S/C17H23FN4O3/c1-13(23)19-7-9-20(10-8-19)16-12-14(22(24)25)11-15(18)17(16)21-5-3-2-4-6-21/h11-12H,2-10H2,1H3
InChIKeyFKHNGMJRXGMTQH-UHFFFAOYSA-N
XLogP2.39
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid
CID 63077731
ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 143599169
1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 168514162
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone
CID 80766964
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5161589
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone
CID 113345967

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone (CID 540566) is 1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc([N+](=O)[O-])cc(F)c2N2CCCCC2)CC1.
What is the InChIKey of 1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The InChIKey is FKHNGMJRXGMTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O3/c1-13(23)19-7-9-20(10-8-19)16-12-14(22(24)25)11-15(18)17(16)21-5-3-2-4-6-21/h11-12H,2-10H2,1H3.
What are the key properties of 1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone has a molecular weight of 350.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 540566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).