[1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate

C26H21ClF4N4O2 — CID 153290652

IUPAC[1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H21ClF4N4O2/c27-18-14-16(6-7-19(18)28)15-35-20-8-9-21(37-24(36)26(29,30)31)22(17-4-2-1-3-5-17)23(20)33-25(35)34-12-10-32-11-13-34/h1-9,14,32H,10-13,15H2
InChIKeyRQONMDAOAMCNLW-UHFFFAOYSA-N
MW532.93 g/mol
LogP5.42
Rot. Bonds5

About [1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate

[1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 153290652) has the molecular formula C26H21ClF4N4O2 and a molecular weight of 532.93 g/mol. Its IUPAC name is [1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate
PubChem CID153290652
Molecular FormulaC26H21ClF4N4O2
Molecular Weight532.93 g/mol
Exact Mass532.13
IUPAC Name[1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H21ClF4N4O2/c27-18-14-16(6-7-19(18)28)15-35-20-8-9-21(37-24(36)26(29,30)31)22(17-4-2-1-3-5-17)23(20)33-25(35)34-12-10-32-11-13-34/h1-9,14,32H,10-13,15H2
InChIKeyRQONMDAOAMCNLW-UHFFFAOYSA-N
XLogP5.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.93
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290615
1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-2-piperazin-1-ylbenzimidazole
CID 153290712
4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole
CID 151900391
[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
4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
CID 152508100
(7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate
CID 142670926
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
[1-[[3,5-bis(ethenyl)-4-fluorophenyl]methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290607
[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290617
tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate
CID 153290680
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

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate (CID 153290652) is [1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate is O=C(Oc1ccc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c1-c1ccccc1)C(F)(F)F.
What is the InChIKey of [1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is RQONMDAOAMCNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF4N4O2/c27-18-14-16(6-7-19(18)28)15-35-20-8-9-21(37-24(36)26(29,30)31)22(17-4-2-1-3-5-17)23(20)33-25(35)34-12-10-32-11-13-34/h1-9,14,32H,10-13,15H2.
What are the key properties of [1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate?
[1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 532.93 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153290652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).