N-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane

C24H24BBr3FN3O2 — CID 162161258

IUPACN-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane
SMILESBrB(Br)Br.Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1O
InChIInChI=1S/C24H24FN3O2.BBr3/c1-17-16-22(10-11-23(17)29)28-14-12-27(13-15-28)21-8-2-18(3-9-21)24(30)26-20-6-4-19(25)5-7-20;2-1(3)4/h2-11,16,29H,12-15H2,1H3,(H,26,30);
InChIKeyZMNADYFQVBIMPZ-UHFFFAOYSA-N
MW656.00 g/mol
LogP6.57
Rot. Bonds4

About N-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane

N-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane (PubChem CID 162161258) has the molecular formula C24H24BBr3FN3O2 and a molecular weight of 656.00 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane
PubChem CID162161258
Molecular FormulaC24H24BBr3FN3O2
Molecular Weight656.00 g/mol
Exact Mass652.95
IUPAC NameN-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane
SMILESBrB(Br)Br.Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1O
InChIInChI=1S/C24H24FN3O2.BBr3/c1-17-16-22(10-11-23(17)29)28-14-12-27(13-15-28)21-8-2-18(3-9-21)24(30)26-20-6-4-19(25)5-7-20;2-1(3)4/h2-11,16,29H,12-15H2,1H3,(H,26,30);
InChIKeyZMNADYFQVBIMPZ-UHFFFAOYSA-N
XLogP6.57
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.00
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide
CID 121380335
4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide
CID 159089116
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940
4-fluoro-N-[4-(4-pyrrolidin-1-ylanilino)phenyl]benzamide
CID 112988761
N-(4-fluorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]benzamide
CID 174859465
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 17050565
4-N-(3,5-dimethylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049661
4-[4-(2-methylphenyl)piperazin-1-yl]-N-phenylbenzamide
CID 44527477
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane?
The IUPAC name of N-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane (CID 162161258) is N-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane.
What is the SMILES notation for N-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane?
The canonical SMILES for N-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane is BrB(Br)Br.Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1O.
What is the InChIKey of N-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane?
The InChIKey is ZMNADYFQVBIMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2.BBr3/c1-17-16-22(10-11-23(17)29)28-14-12-27(13-15-28)21-8-2-18(3-9-21)24(30)26-20-6-4-19(25)5-7-20;2-1(3)4/h2-11,16,29H,12-15H2,1H3,(H,26,30);.
What are the key properties of N-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane?
N-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane has a molecular weight of 656.00 g/mol, XLogP of 6.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane is sourced from PubChem (CID 162161258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).