1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C36H32F3N5O6 — CID 86281793

About 1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid

1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 86281793) has the molecular formula C36H32F3N5O6 and a molecular weight of 687.68 g/mol. Its IUPAC name is 1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 86281793
• Molecular Formula: C36H32F3N5O6
• Molecular Weight: 687.68 g/mol
• Exact Mass: 687.23
• IUPAC Name: 1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(-c2ccc(Cn3c(CC4(C(=O)O)CCCC4)nc4cc(OCc5ccc6ccccc6n5)ccc43)cc2)no1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H31N5O4.C2HF3O2/c1-22-35-32(38-43-22)25-10-8-23(9-11-25)20-39-30-15-14-27(42-21-26-13-12-24-6-2-3-7-28(24)36-26)18-29(30)37-31(39)19-34(33(40)41)16-4-5-17-34;3-2(4,5)1(6)7/h2-3,6-15,18H,4-5,16-17,19-21H2,1H3,(H,40,41);(H,6,7)
• InChIKey: ZKJIVOQLBIMZJR-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 153.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.68
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 86281793) is 1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nc(-c2ccc(Cn3c(CC4(C(=O)O)CCCC4)nc4cc(OCc5ccc6ccccc6n5)ccc43)cc2)no1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZKJIVOQLBIMZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O4.C2HF3O2/c1-22-35-32(38-43-22)25-10-8-23(9-11-25)20-39-30-15-14-27(42-21-26-13-12-24-6-2-3-7-28(24)36-26)18-29(30)37-31(39)19-34(33(40)41)16-4-5-17-34;3-2(4,5)1(6)7/h2-3,6-15,18H,4-5,16-17,19-21H2,1H3,(H,40,41);(H,6,7).

What are the key properties of 1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 687.68 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86281793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).