2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

C28H21F3N8O3 — CID 138743910

IUPAC2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2cc(-n3ccc(C(F)(F)F)n3)ccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H21F3N8O3/c1-2-42-27-32-22-5-3-4-20(26(40)41)24(22)38(27)15-16-6-8-17(9-7-16)21-14-18(10-11-19(21)25-33-36-37-34-25)39-13-12-23(35-39)28(29,30)31/h3-14H,2,15H2,1H3,(H,40,41)(H,33,34,36,37)
InChIKeyNGPLDBIXBVTYMM-UHFFFAOYSA-N
MW574.52 g/mol
LogP5.23
Rot. Bonds8

About 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 138743910) has the molecular formula C28H21F3N8O3 and a molecular weight of 574.52 g/mol. Its IUPAC name is 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID138743910
Molecular FormulaC28H21F3N8O3
Molecular Weight574.52 g/mol
Exact Mass574.17
IUPAC Name2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2cc(-n3ccc(C(F)(F)F)n3)ccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H21F3N8O3/c1-2-42-27-32-22-5-3-4-20(26(40)41)24(22)38(27)15-16-6-8-17(9-7-16)21-14-18(10-11-19(21)25-33-36-37-34-25)39-13-12-23(35-39)28(29,30)31/h3-14H,2,15H2,1H3,(H,40,41)(H,33,34,36,37)
InChIKeyNGPLDBIXBVTYMM-UHFFFAOYSA-N
XLogP5.23
TPSA136.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 2541
CV 11194
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Methyl candesartan
CID 15654696
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2-[4-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
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CID 9867026
2-ethoxy-3-[[2-oxo-9-(2H-tetrazol-5-yl)-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]benzimidazole-4-carboxylic acid
CID 10345537
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CID 15224471
2-Butyl-6-methyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic acid
CID 15355268
2-Ethylamino-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid
CID 15654703
2-Ethoxy-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-5-carboxylic acid
CID 15654718

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 138743910) is 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2cc(-n3ccc(C(F)(F)F)n3)ccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is NGPLDBIXBVTYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N8O3/c1-2-42-27-32-22-5-3-4-20(26(40)41)24(22)38(27)15-16-6-8-17(9-7-16)21-14-18(10-11-19(21)25-33-36-37-34-25)39-13-12-23(35-39)28(29,30)31/h3-14H,2,15H2,1H3,(H,40,41)(H,33,34,36,37).
What are the key properties of 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 574.52 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 138743910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).