1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone

C17H17FN4O3 — CID 26447870

IUPAC1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c(F)c1
InChIInChI=1S/C17H17FN4O3/c1-12(23)13-4-5-15(14(18)11-13)20-7-9-21(10-8-20)17-16(22(24)25)3-2-6-19-17/h2-6,11H,7-10H2,1H3
InChIKeyMPDQRKLKQUTFCR-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.66
Rot. Bonds4

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

1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 26447870) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
PubChem CID26447870
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Name1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c(F)c1
InChIInChI=1S/C17H17FN4O3/c1-12(23)13-4-5-15(14(18)11-13)20-7-9-21(10-8-20)17-16(22(24)25)3-2-6-19-17/h2-6,11H,7-10H2,1H3
InChIKeyMPDQRKLKQUTFCR-UHFFFAOYSA-N
XLogP2.66
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
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

1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 9112318
1-(4-fluoro-2-methoxyphenyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 133315780
1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 55904136
1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27035720
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912
4-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 133313517
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one
CID 142827420
2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61260513
1-[3-fluoro-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 133313515

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone (CID 26447870) is 1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is MPDQRKLKQUTFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-12(23)13-4-5-15(14(18)11-13)20-7-9-21(10-8-20)17-16(22(24)25)3-2-6-19-17/h2-6,11H,7-10H2,1H3.
What are the key properties of 1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 344.35 g/mol, XLogP of 2.66, 4 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-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 26447870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).