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

C32H25F3N4O3 — CID 16745859

IUPAC1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-phenylbenzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCn2c(-c3ccccc3)nc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C32H25F3N4O3/c1-42-24-12-8-21(9-13-24)30-37-26-19-23(32(33,34)35)11-15-28(26)39(30)17-5-16-38-27-14-10-22(31(40)41)18-25(27)36-29(38)20-6-3-2-4-7-20/h2-4,6-15,18-19H,5,16-17H2,1H3,(H,40,41)
InChIKeyVJRZTVPLUYBHFF-UHFFFAOYSA-N
MW570.57 g/mol
LogP7.54
Rot. Bonds8

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

1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-phenylbenzimidazole-5-carboxylic acid (PubChem CID 16745859) has the molecular formula C32H25F3N4O3 and a molecular weight of 570.57 g/mol. Its IUPAC name is 1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-phenylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-phenylbenzimidazole-5-carboxylic acid
PubChem CID16745859
Molecular FormulaC32H25F3N4O3
Molecular Weight570.57 g/mol
Exact Mass570.19
IUPAC Name1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-phenylbenzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCn2c(-c3ccccc3)nc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C32H25F3N4O3/c1-42-24-12-8-21(9-13-24)30-37-26-19-23(32(33,34)35)11-15-28(26)39(30)17-5-16-38-27-14-10-22(31(40)41)18-25(27)36-29(38)20-6-3-2-4-7-20/h2-4,6-15,18-19H,5,16-17H2,1H3,(H,40,41)
InChIKeyVJRZTVPLUYBHFF-UHFFFAOYSA-N
XLogP7.54
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-phenylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-phenylbenzimidazole-5-carboxylic acid (CID 16745859) is 1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-phenylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-phenylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-phenylbenzimidazole-5-carboxylic acid is COc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCn2c(-c3ccccc3)nc3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-phenylbenzimidazole-5-carboxylic acid?
The InChIKey is VJRZTVPLUYBHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N4O3/c1-42-24-12-8-21(9-13-24)30-37-26-19-23(32(33,34)35)11-15-28(26)39(30)17-5-16-38-27-14-10-22(31(40)41)18-25(27)36-29(38)20-6-3-2-4-7-20/h2-4,6-15,18-19H,5,16-17H2,1H3,(H,40,41).
What are the key properties of 1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-phenylbenzimidazole-5-carboxylic acid?
1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-phenylbenzimidazole-5-carboxylic acid has a molecular weight of 570.57 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-phenylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 16745859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).