3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid

C35H29F3N6O3 — CID 6483205

IUPAC3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C35H29F3N6O3/c36-35(37,38)26-12-6-21(7-13-26)29-16-10-24(34(45)46)18-25(29)20-47-28-14-8-22(9-15-28)33-39-30-19-23(32-40-42-43-41-32)11-17-31(30)44(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,45,46)(H,40,41,42,43)
InChIKeyVHHSIIGWLOJJPT-UHFFFAOYSA-N
MW638.65 g/mol
LogP8.35
Rot. Bonds8

About 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 6483205) has the molecular formula C35H29F3N6O3 and a molecular weight of 638.65 g/mol. Its IUPAC name is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID6483205
Molecular FormulaC35H29F3N6O3
Molecular Weight638.65 g/mol
Exact Mass638.23
IUPAC Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C35H29F3N6O3/c36-35(37,38)26-12-6-21(7-13-26)29-16-10-24(34(45)46)18-25(29)20-47-28-14-8-22(9-15-28)33-39-30-19-23(32-40-42-43-41-32)11-17-31(30)44(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,45,46)(H,40,41,42,43)
InChIKeyVHHSIIGWLOJJPT-UHFFFAOYSA-N
XLogP8.35
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859
2-[4-(Biphenyl-2-yloxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10163324
2-(4-Benzhydryloxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10185481
2-[4-[Bis(4-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10209030
1-Cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10229600
2-[4-(2-Biphenyl-2-yl-ethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10229601
2-[4-[Bis(3-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10230544
1-Cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
1-Cyclohexyl-2-[2-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11845266
2-[4-(Biphenyl-3-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 15956782

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid (CID 6483205) is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is VHHSIIGWLOJJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N6O3/c36-35(37,38)26-12-6-21(7-13-26)29-16-10-24(34(45)46)18-25(29)20-47-28-14-8-22(9-15-28)33-39-30-19-23(32-40-42-43-41-32)11-17-31(30)44(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,45,46)(H,40,41,42,43).
What are the key properties of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid?
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 638.65 g/mol, XLogP of 8.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 6483205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).