(1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C32H28F3N3O4 — CID 90440782

About (1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

(1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90440782) has the molecular formula C32H28F3N3O4 and a molecular weight of 575.59 g/mol. Its IUPAC name is (1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90440782
• Molecular Formula: C32H28F3N3O4
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.20
• IUPAC Name: (1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)[C@H]1CCCCC1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C32H28F3N3O4/c33-32(34,35)42-24-8-5-6-20(16-24)18-38-29-15-14-23(41-19-22-13-12-21-7-1-4-11-27(21)36-22)17-28(29)37-30(38)25-9-2-3-10-26(25)31(39)40/h1,4-8,11-17,25-26H,2-3,9-10,18-19H2,(H,39,40)/t25?,26-/m0/s1
• InChIKey: WDFWCAZDHPASGZ-AMVUTOCUSA-N
• XLogP: 7.47
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of (1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90440782) is (1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for (1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCCC1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1cccc(OC(F)(F)F)c1.

What is the InChIKey of (1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is WDFWCAZDHPASGZ-AMVUTOCUSA-N. The full InChI is InChI=1S/C32H28F3N3O4/c33-32(34,35)42-24-8-5-6-20(16-24)18-38-29-15-14-23(41-19-22-13-12-21-7-1-4-11-27(21)36-22)17-28(29)37-30(38)25-9-2-3-10-26(25)31(39)40/h1,4-8,11-17,25-26H,2-3,9-10,18-19H2,(H,39,40)/t25?,26-/m0/s1.

What are the key properties of (1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

(1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 575.59 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90440782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).