1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one

C18H25FN4O3 — CID 2877295

IUPAC1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H25FN4O3/c1-2-18(24)22-10-8-21(9-11-22)16-13-15(20-6-4-3-5-7-20)14(19)12-17(16)23(25)26/h12-13H,2-11H2,1H3
InChIKeyQPFFUOYDTULCKV-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.78
Rot. Bonds4

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

1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 2877295) has the molecular formula C18H25FN4O3 and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one
PubChem CID2877295
Molecular FormulaC18H25FN4O3
Molecular Weight364.42 g/mol
Exact Mass364.19
IUPAC Name1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H25FN4O3/c1-2-18(24)22-10-8-21(9-11-22)16-13-15(20-6-4-3-5-7-20)14(19)12-17(16)23(25)26/h12-13H,2-11H2,1H3
InChIKeyQPFFUOYDTULCKV-UHFFFAOYSA-N
XLogP2.78
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one (CID 2877295) is 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is QPFFUOYDTULCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O3/c1-2-18(24)22-10-8-21(9-11-22)16-13-15(20-6-4-3-5-7-20)14(19)12-17(16)23(25)26/h12-13H,2-11H2,1H3.
What are the key properties of 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one?
1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 364.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 2877295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).