[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate

C23H24F4N4O2 — CID 153290617

IUPAC[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate
SMILESCc1cc2c(nc(N3CCN(C)CC3)n2Cc2ccc(F)cc2)c(OC(=O)C(F)(F)F)c1C
InChIInChI=1S/C23H24F4N4O2/c1-14-12-18-19(20(15(14)2)33-21(32)23(25,26)27)28-22(30-10-8-29(3)9-11-30)31(18)13-16-4-6-17(24)7-5-16/h4-7,12H,8-11,13H2,1-3H3
InChIKeyFZTJJQMAUFKDRS-UHFFFAOYSA-N
MW464.46 g/mol
LogP4.06
Rot. Bonds4

About [1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate

[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 153290617) has the molecular formula C23H24F4N4O2 and a molecular weight of 464.46 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID153290617
Molecular FormulaC23H24F4N4O2
Molecular Weight464.46 g/mol
Exact Mass464.18
IUPAC Name[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate
SMILESCc1cc2c(nc(N3CCN(C)CC3)n2Cc2ccc(F)cc2)c(OC(=O)C(F)(F)F)c1C
InChIInChI=1S/C23H24F4N4O2/c1-14-12-18-19(20(15(14)2)33-21(32)23(25,26)27)28-22(30-10-8-29(3)9-11-30)31(18)13-16-4-6-17(24)7-5-16/h4-7,12H,8-11,13H2,1-3H3
InChIKeyFZTJJQMAUFKDRS-UHFFFAOYSA-N
XLogP4.06
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290615
[1-[[3,5-bis(ethenyl)-4-fluorophenyl]methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290607
[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
[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290531
[1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate
CID 153290652
4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
CID 152508100
3-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine
CID 19829965
[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]methanol
CID 153290555
tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate
CID 153290680
(7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate
CID 142670926
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazin-1-yl)-1,6-naphthyridine-7-carboxamide
CID 15958274
N-[(2-chloro-4-fluorophenyl)methyl]-8-methyl-4-(4-methylpiperazin-1-yl)quinoline-2-carboxamide
CID 50845347

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate (CID 153290617) is [1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate is Cc1cc2c(nc(N3CCN(C)CC3)n2Cc2ccc(F)cc2)c(OC(=O)C(F)(F)F)c1C.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is FZTJJQMAUFKDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O2/c1-14-12-18-19(20(15(14)2)33-21(32)23(25,26)27)28-22(30-10-8-29(3)9-11-30)31(18)13-16-4-6-17(24)7-5-16/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of [1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate?
[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 464.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153290617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).