[1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate

C23H23ClF4N4O2 — CID 153290615

IUPAC[1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
SMILESCc1cc2c(nc(N3CCCNCC3)n2Cc2ccc(F)c(Cl)c2)c(OC(=O)C(F)(F)F)c1C
InChIInChI=1S/C23H23ClF4N4O2/c1-13-10-18-19(20(14(13)2)34-21(33)23(26,27)28)30-22(31-8-3-6-29-7-9-31)32(18)12-15-4-5-17(25)16(24)11-15/h4-5,10-11,29H,3,6-9,12H2,1-2H3
InChIKeyZIBKWGLSBZZFLX-UHFFFAOYSA-N
MW498.91 g/mol
LogP4.76
Rot. Bonds4

About [1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate

[1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 153290615) has the molecular formula C23H23ClF4N4O2 and a molecular weight of 498.91 g/mol. Its IUPAC name is [1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID153290615
Molecular FormulaC23H23ClF4N4O2
Molecular Weight498.91 g/mol
Exact Mass498.14
IUPAC Name[1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
SMILESCc1cc2c(nc(N3CCCNCC3)n2Cc2ccc(F)c(Cl)c2)c(OC(=O)C(F)(F)F)c1C
InChIInChI=1S/C23H23ClF4N4O2/c1-13-10-18-19(20(14(13)2)34-21(33)23(26,27)28)30-22(31-8-3-6-29-7-9-31)32(18)12-15-4-5-17(25)16(24)11-15/h4-5,10-11,29H,3,6-9,12H2,1-2H3
InChIKeyZIBKWGLSBZZFLX-UHFFFAOYSA-N
XLogP4.76
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 54.76
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

[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-(4-methylpiperazin-1-yl)benzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290617
[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290531
[1-[[3,5-bis(ethenyl)-4-fluorophenyl]methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290607
4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
CID 152508100
[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]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole
CID 153290625
[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]-2-piperazin-1-ylbenzimidazole
CID 151900391
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
[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]methanol
CID 153290555
1-[[1-[(4-fluoro-3-methylphenyl)methyl]-6-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-yl]methyl]piperidin-4-ol
CID 148525617

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate (CID 153290615) is [1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate is Cc1cc2c(nc(N3CCCNCC3)n2Cc2ccc(F)c(Cl)c2)c(OC(=O)C(F)(F)F)c1C.
What is the InChIKey of [1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZIBKWGLSBZZFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF4N4O2/c1-13-10-18-19(20(14(13)2)34-21(33)23(26,27)28)30-22(31-8-3-6-29-7-9-31)32(18)12-15-4-5-17(25)16(24)11-15/h4-5,10-11,29H,3,6-9,12H2,1-2H3.
What are the key properties of [1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate?
[1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 498.91 g/mol, XLogP of 4.76, 4 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]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153290615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).