tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate

C34H35F3N4O2 — CID 67708427

IUPACtert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(-c3cn(CC(F)(F)F)cn3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H35F3N4O2/c1-6-9-30-39-31-22(2)16-25(28-19-40(21-38-28)20-34(35,36)37)17-29(31)41(30)18-23-12-14-24(15-13-23)26-10-7-8-11-27(26)32(42)43-33(3,4)5/h7-8,10-17,19,21H,6,9,18,20H2,1-5H3
InChIKeyVSZXOWWGYZCQCT-UHFFFAOYSA-N
MW588.67 g/mol
LogP8.39
Rot. Bonds8

About tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67708427) has the molecular formula C34H35F3N4O2 and a molecular weight of 588.67 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID67708427
Molecular FormulaC34H35F3N4O2
Molecular Weight588.67 g/mol
Exact Mass588.27
IUPAC Nametert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(-c3cn(CC(F)(F)F)cn3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H35F3N4O2/c1-6-9-30-39-31-22(2)16-25(28-19-40(21-38-28)20-34(35,36)37)17-29(31)41(30)18-23-12-14-24(15-13-23)26-10-7-8-11-27(26)32(42)43-33(3,4)5/h7-8,10-17,19,21H,6,9,18,20H2,1-5H3
InChIKeyVSZXOWWGYZCQCT-UHFFFAOYSA-N
XLogP8.39
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708438
tert-butyl [2-[4-[[4-methyl-2-propyl-6-[1-(3,3,3-trifluoropropyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67757930
tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708415
tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67732890
butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67713827
tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;molecular iodine
CID 169427877
tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708421
2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54104120
tert-butyl [2-[4-[[6-(1-cycloheptylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67758084
2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 23359451
tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 151635163
1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate (CID 67708427) is tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2c(C)cc(-c3cn(CC(F)(F)F)cn3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is VSZXOWWGYZCQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O2/c1-6-9-30-39-31-22(2)16-25(28-19-40(21-38-28)20-34(35,36)37)17-29(31)41(30)18-23-12-14-24(15-13-23)26-10-7-8-11-27(26)32(42)43-33(3,4)5/h7-8,10-17,19,21H,6,9,18,20H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 588.67 g/mol, XLogP of 8.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67708427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).