trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C31H28BrN3O3 — CID 86281652

About trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 86281652) has the molecular formula C31H28BrN3O3 and a molecular weight of 570.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 86281652
• Molecular Formula: C31H28BrN3O3
• Molecular Weight: 570.49 g/mol
• Exact Mass: 569.13
• IUPAC Name: trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Br)cc1
• InChI: InChI=1S/C31H28BrN3O3/c32-22-12-9-20(10-13-22)18-35-29-16-15-24(38-19-23-14-11-21-5-1-4-8-27(21)33-23)17-28(29)34-30(35)25-6-2-3-7-26(25)31(36)37/h1,4-5,8-17,25-26H,2-3,6-7,18-19H2,(H,36,37)/t25-,26-/m1/s1
• InChIKey: SBLFULGYUXMXLD-CLJLJLNGSA-N
• XLogP: 7.33
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.49
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 86281652) is trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Br)cc1.

What is the InChIKey of trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is SBLFULGYUXMXLD-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H28BrN3O3/c32-22-12-9-20(10-13-22)18-35-29-16-15-24(38-19-23-14-11-21-5-1-4-8-27(21)33-23)17-28(29)34-30(35)25-6-2-3-7-26(25)31(36)37/h1,4-5,8-17,25-26H,2-3,6-7,18-19H2,(H,36,37)/t25-,26-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 570.49 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86281652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).