1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one

C18H27FN5O3+ — CID 7325020

IUPAC1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H26FN5O3/c1-3-18(25)23-10-8-22(9-11-23)16-13-15(14(19)12-17(16)24(26)27)21-6-4-20(2)5-7-21/h12-13H,3-11H2,1-2H3/p+1
InChIKeyNDZFCCMKWOPQPB-UHFFFAOYSA-O
MW380.44 g/mol
LogP0.13
Rot. Bonds4

About 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one

1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one (PubChem CID 7325020) has the molecular formula C18H27FN5O3+ and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
PubChem CID7325020
Molecular FormulaC18H27FN5O3+
Molecular Weight380.44 g/mol
Exact Mass380.21
IUPAC Name1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H26FN5O3/c1-3-18(25)23-10-8-22(9-11-23)16-13-15(14(19)12-17(16)24(26)27)21-6-4-20(2)5-7-21/h12-13H,3-11H2,1-2H3/p+1
InChIKeyNDZFCCMKWOPQPB-UHFFFAOYSA-O
XLogP0.13
TPSA74.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 50.13
H-Bond Donors ≤ 51
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-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-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

Related Compounds

1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one
CID 7324998
1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133285407
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone
CID 7462498
1-[4-[4-fluoro-2-nitro-5-[[(2R)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one
CID 7298302
1-[4-[4-fluoro-2-nitro-5-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]propan-1-one
CID 5294973
1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one
CID 7298301
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2948583
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
CID 133437095
1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 7414444

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one (CID 7325020) is 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one?
The InChIKey is NDZFCCMKWOPQPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26FN5O3/c1-3-18(25)23-10-8-22(9-11-23)16-13-15(14(19)12-17(16)24(26)27)21-6-4-20(2)5-7-21/h12-13H,3-11H2,1-2H3/p+1.
What are the key properties of 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one?
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one has a molecular weight of 380.44 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 7325020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).