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

C19H27FN4O3 — CID 2877232

IUPAC1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27FN4O3/c1-2-6-19(25)23-11-9-22(10-12-23)17-14-16(21-7-4-3-5-8-21)15(20)13-18(17)24(26)27/h13-14H,2-12H2,1H3
InChIKeyJGJOYBLUYUYVKF-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.17
Rot. Bonds5

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

1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]butan-1-one (PubChem CID 2877232) has the molecular formula C19H27FN4O3 and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]butan-1-one
PubChem CID2877232
Molecular FormulaC19H27FN4O3
Molecular Weight378.45 g/mol
Exact Mass378.21
IUPAC Name1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27FN4O3/c1-2-6-19(25)23-11-9-22(10-12-23)17-14-16(21-7-4-3-5-8-21)15(20)13-18(17)24(26)27/h13-14H,2-12H2,1H3
InChIKeyJGJOYBLUYUYVKF-UHFFFAOYSA-N
XLogP3.17
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.17
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'}

Analyze 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]butan-1-one (CID 2877232) is 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]butan-1-one is CCCC(=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]butan-1-one?
The InChIKey is JGJOYBLUYUYVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O3/c1-2-6-19(25)23-11-9-22(10-12-23)17-14-16(21-7-4-3-5-8-21)15(20)13-18(17)24(26)27/h13-14H,2-12H2,1H3.
What are the key properties of 1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]butan-1-one?
1-[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 378.45 g/mol, XLogP of 3.17, 5 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]butan-1-one is sourced from PubChem (CID 2877232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).