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

C19H29FN5O3+ — CID 7324998

IUPAC1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28FN5O3/c1-3-4-19(26)24-11-9-23(10-12-24)17-14-16(15(20)13-18(17)25(27)28)22-7-5-21(2)6-8-22/h13-14H,3-12H2,1-2H3/p+1
InChIKeyDZDGINKCFNPUFL-UHFFFAOYSA-O
MW394.47 g/mol
LogP0.52
Rot. Bonds5

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

1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one (PubChem CID 7324998) has the molecular formula C19H29FN5O3+ and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one
PubChem CID7324998
Molecular FormulaC19H29FN5O3+
Molecular Weight394.47 g/mol
Exact Mass394.22
IUPAC Name1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28FN5O3/c1-3-4-19(26)24-11-9-23(10-12-24)17-14-16(15(20)13-18(17)25(27)28)22-7-5-21(2)6-8-22/h13-14H,3-12H2,1-2H3/p+1
InChIKeyDZDGINKCFNPUFL-UHFFFAOYSA-O
XLogP0.52
TPSA74.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.52
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'}

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Related Compounds

1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 7325020
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-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847
1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
CID 2948360
1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one
CID 56737384
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-(2-fluoro-4-propanoylphenyl)piperazin-1-yl]butan-1-one
CID 673155
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane
CID 2929455

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]butan-1-one?
The IUPAC name of 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one (CID 7324998) is 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one is CCCC(=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]butan-1-one?
The InChIKey is DZDGINKCFNPUFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28FN5O3/c1-3-4-19(26)24-11-9-23(10-12-24)17-14-16(15(20)13-18(17)25(27)28)22-7-5-21(2)6-8-22/h13-14H,3-12H2,1-2H3/p+1.
What are the key properties of 1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one?
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one has a molecular weight of 394.47 g/mol, XLogP of 0.52, 5 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]butan-1-one is sourced from PubChem (CID 7324998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).