4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide

C21H22BrFN4O3 — CID 3304231

IUPAC4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide
SMILESO=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrFN4O3/c22-16-3-1-15(2-4-16)21(30)25-24-19(28)9-10-20(29)27-13-11-26(12-14-27)18-7-5-17(23)6-8-18/h1-8H,9-14H2,(H,24,28)(H,25,30)
InChIKeyUPUPEYGXSCKNGA-UHFFFAOYSA-N
MW477.33 g/mol
LogP2.48
Rot. Bonds5

About 4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide

4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide (PubChem CID 3304231) has the molecular formula C21H22BrFN4O3 and a molecular weight of 477.33 g/mol. Its IUPAC name is 4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide
PubChem CID3304231
Molecular FormulaC21H22BrFN4O3
Molecular Weight477.33 g/mol
Exact Mass476.09
IUPAC Name4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide
SMILESO=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrFN4O3/c22-16-3-1-15(2-4-16)21(30)25-24-19(28)9-10-20(29)27-13-11-26(12-14-27)18-7-5-17(23)6-8-18/h1-8H,9-14H2,(H,24,28)(H,25,30)
InChIKeyUPUPEYGXSCKNGA-UHFFFAOYSA-N
XLogP2.48
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]-4-methoxybenzohydrazide
CID 4528259
4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-N'-(3-phenylpropanoyl)butanehydrazide
CID 3622193
4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9081763
4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-N-prop-2-enylbutanamide
CID 3326442
4-bromo-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 1006492
N'-(4-fluorobenzoyl)-4-(4-methoxyphenyl)piperazine-1-carbohydrazide
CID 18144093
N-(4-fluorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-5-oxopentanamide
CID 7329126
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9081766
3-(4-acetylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027275
2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 32516891
4-bromo-N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3683149
3-(ethylamino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 62832473

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide (CID 3304231) is 4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide is O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide?
The InChIKey is UPUPEYGXSCKNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O3/c22-16-3-1-15(2-4-16)21(30)25-24-19(28)9-10-20(29)27-13-11-26(12-14-27)18-7-5-17(23)6-8-18/h1-8H,9-14H2,(H,24,28)(H,25,30).
What are the key properties of 4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide?
4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide has a molecular weight of 477.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide is sourced from PubChem (CID 3304231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).