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

C29H22F3N7O3 — CID 159639400

IUPAC2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-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)ccc2C2=NCN=N2)cc1
InChIInChI=1S/C29H22F3N7O3/c1-2-42-28-35-23-5-3-4-21(27(40)41)25(23)38(28)15-17-6-8-18(9-7-17)22-14-19(10-11-20(22)26-33-16-34-36-26)39-13-12-24(37-39)29(30,31)32/h3-14H,2,15-16H2,1H3,(H,40,41)
InChIKeyMQDSEBIQAHCSQK-UHFFFAOYSA-N
MW573.54 g/mol
LogP6.22
Rot. Bonds8

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

2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 159639400) has the molecular formula C29H22F3N7O3 and a molecular weight of 573.54 g/mol. Its IUPAC name is 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID159639400
Molecular FormulaC29H22F3N7O3
Molecular Weight573.54 g/mol
Exact Mass573.17
IUPAC Name2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-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)ccc2C2=NCN=N2)cc1
InChIInChI=1S/C29H22F3N7O3/c1-2-42-28-35-23-5-3-4-21(27(40)41)25(23)38(28)15-17-6-8-18(9-7-17)22-14-19(10-11-20(22)26-33-16-34-36-26)39-13-12-24(37-39)29(30,31)32/h3-14H,2,15-16H2,1H3,(H,40,41)
InChIKeyMQDSEBIQAHCSQK-UHFFFAOYSA-N
XLogP6.22
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.54
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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2-Butoxy-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid methyl ester
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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 159639400) is 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-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-(3H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-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)ccc2C2=NCN=N2)cc1.
What is the InChIKey of 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is MQDSEBIQAHCSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N7O3/c1-2-42-28-35-23-5-3-4-21(27(40)41)25(23)38(28)15-17-6-8-18(9-7-17)22-14-19(10-11-20(22)26-33-16-34-36-26)39-13-12-24(37-39)29(30,31)32/h3-14H,2,15-16H2,1H3,(H,40,41).
What are the key properties of 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 573.54 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 159639400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).