ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate

C46H34F6N4O4 — CID 139083809

IUPACethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(F)(F)F)cc1)n2-c1ccccc1.CCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(F)(F)F)cc1)n2-c1ccccc1
InChIInChI=1S/2C23H17F3N2O2/c2*1-2-30-22(29)16-10-13-20-19(14-16)27-21(28(20)18-6-4-3-5-7-18)15-8-11-17(12-9-15)23(24,25)26/h2*3-14H,2H2,1H3
InChIKeyAWXCGFYQPZERKF-UHFFFAOYSA-N
MW820.79 g/mol
LogP11.78
Rot. Bonds8

About ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate

ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate (PubChem CID 139083809) has the molecular formula C46H34F6N4O4 and a molecular weight of 820.79 g/mol. Its IUPAC name is ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
PubChem CID139083809
Molecular FormulaC46H34F6N4O4
Molecular Weight820.79 g/mol
Exact Mass820.25
IUPAC Nameethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(F)(F)F)cc1)n2-c1ccccc1.CCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(F)(F)F)cc1)n2-c1ccccc1
InChIInChI=1S/2C23H17F3N2O2/c2*1-2-30-22(29)16-10-13-20-19(14-16)27-21(28(20)18-6-4-3-5-7-18)15-8-11-17(12-9-15)23(24,25)26/h2*3-14H,2H2,1H3
InChIKeyAWXCGFYQPZERKF-UHFFFAOYSA-N
XLogP11.78
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.79
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 1-ethyl-2-methyl-1H-benzimidazole-5-carboxylate
CID 690728
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CID 2835800
Methyl 2-butyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-5-carboxylate
CID 15069406
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
CID 15069407
1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate
CID 2306849
3-benzyl-5-(ethoxycarbonyl)-1-ethyl-2-methyl-1H-3,1-benzimidazol-3-ium perchlorate
CID 2876122
Ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate
CID 3089089
6-Ethoxycarbonyl-1,3-diethyl-2-[2-(methyl-phenyl-amino)-vinyl]-3H-benzoimidazol-1-ium
CID 5719373
2-(4-Amino-phenyl)-1-{3-[2-(4-fluoro-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1H-benzoimidazole-5-carboxylic acid
CID 16745863
ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate
CID 44525439
ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate
CID 44525440
ethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate
CID 44525445

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate (CID 139083809) is ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(F)(F)F)cc1)n2-c1ccccc1.CCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(F)(F)F)cc1)n2-c1ccccc1.
What is the InChIKey of ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?
The InChIKey is AWXCGFYQPZERKF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17F3N2O2/c2*1-2-30-22(29)16-10-13-20-19(14-16)27-21(28(20)18-6-4-3-5-7-18)15-8-11-17(12-9-15)23(24,25)26/h2*3-14H,2H2,1H3.
What are the key properties of ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?
ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate has a molecular weight of 820.79 g/mol, XLogP of 11.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 139083809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).