1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid

C33H27F3N4O5 — CID 135712453

IUPAC1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc3cc(C(=O)O)ccc3n2CCCn2c(-c3ccc(O)c(OC)c3)nc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C33H27F3N4O5/c1-44-23-9-4-19(5-10-23)30-37-24-16-21(32(42)43)6-11-26(24)39(30)14-3-15-40-27-12-8-22(33(34,35)36)18-25(27)38-31(40)20-7-13-28(41)29(17-20)45-2/h4-13,16-18,41H,3,14-15H2,1-2H3,(H,42,43)
InChIKeyKELNEZRJRIUKJE-UHFFFAOYSA-N
MW616.60 g/mol
LogP7.25
Rot. Bonds9

About 1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid

1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid (PubChem CID 135712453) has the molecular formula C33H27F3N4O5 and a molecular weight of 616.60 g/mol. Its IUPAC name is 1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid
PubChem CID135712453
Molecular FormulaC33H27F3N4O5
Molecular Weight616.60 g/mol
Exact Mass616.19
IUPAC Name1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc3cc(C(=O)O)ccc3n2CCCn2c(-c3ccc(O)c(OC)c3)nc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C33H27F3N4O5/c1-44-23-9-4-19(5-10-23)30-37-24-16-21(32(42)43)6-11-26(24)39(30)14-3-15-40-27-12-8-22(33(34,35)36)18-25(27)38-31(40)20-7-13-28(41)29(17-20)45-2/h4-13,16-18,41H,3,14-15H2,1-2H3,(H,42,43)
InChIKeyKELNEZRJRIUKJE-UHFFFAOYSA-N
XLogP7.25
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.60
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid (CID 135712453) is 1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid is COc1ccc(-c2nc3cc(C(=O)O)ccc3n2CCCn2c(-c3ccc(O)c(OC)c3)nc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid?
The InChIKey is KELNEZRJRIUKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N4O5/c1-44-23-9-4-19(5-10-23)30-37-24-16-21(32(42)43)6-11-26(24)39(30)14-3-15-40-27-12-8-22(33(34,35)36)18-25(27)38-31(40)20-7-13-28(41)29(17-20)45-2/h4-13,16-18,41H,3,14-15H2,1-2H3,(H,42,43).
What are the key properties of 1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid?
1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid has a molecular weight of 616.60 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 135712453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).