[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate

C20H16BrClF4N4O2 — CID 153290531

IUPAC[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc(Br)cc2c1nc(N1CCNCC1)n2Cc1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C20H16BrClF4N4O2/c21-12-8-15-17(16(9-12)32-18(31)20(24,25)26)28-19(29-5-3-27-4-6-29)30(15)10-11-1-2-14(23)13(22)7-11/h1-2,7-9,27H,3-6,10H2
InChIKeyBTLZWVUKRNCFAI-UHFFFAOYSA-N
MW535.72 g/mol
LogP4.52
Rot. Bonds4

About [6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate

[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 153290531) has the molecular formula C20H16BrClF4N4O2 and a molecular weight of 535.72 g/mol. Its IUPAC name is [6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID153290531
Molecular FormulaC20H16BrClF4N4O2
Molecular Weight535.72 g/mol
Exact Mass534.01
IUPAC Name[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc(Br)cc2c1nc(N1CCNCC1)n2Cc1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C20H16BrClF4N4O2/c21-12-8-15-17(16(9-12)32-18(31)20(24,25)26)28-19(29-5-3-27-4-6-29)30(15)10-11-1-2-14(23)13(22)7-11/h1-2,7-9,27H,3-6,10H2
InChIKeyBTLZWVUKRNCFAI-UHFFFAOYSA-N
XLogP4.52
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.72
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate 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-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate
CID 153290652
[1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290615
4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole
CID 151900391
4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
CID 152508100
1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-2-piperazin-1-ylbenzimidazole
CID 153290712
tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate
CID 153290680
[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate
CID 153290694
[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290617
[1-[[3,5-bis(ethenyl)-4-fluorophenyl]methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290607
1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole
CID 153290625
tert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate
CID 151949867
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115

Frequently Asked Questions

What is the IUPAC name of [6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate (CID 153290531) is [6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate is O=C(Oc1cc(Br)cc2c1nc(N1CCNCC1)n2Cc1ccc(F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of [6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is BTLZWVUKRNCFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClF4N4O2/c21-12-8-15-17(16(9-12)32-18(31)20(24,25)26)28-19(29-5-3-27-4-6-29)30(15)10-11-1-2-14(23)13(22)7-11/h1-2,7-9,27H,3-6,10H2.
What are the key properties of [6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate?
[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 535.72 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153290531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).