(3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid

C28H24F3N7O6 — CID 146449548

About (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid

(3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid (PubChem CID 146449548) has the molecular formula C28H24F3N7O6 and a molecular weight of 611.54 g/mol. Its IUPAC name is (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid
• PubChem CID: 146449548
• Molecular Formula: C28H24F3N7O6
• Molecular Weight: 611.54 g/mol
• Exact Mass: 611.17
• IUPAC Name: (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid
• SMILES: COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(C(=O)O)C[C@H]3c3noc(-c4cc5ccccc5nc4OC)n3)c2c1
• InChI: InChI=1S/C28H24F3N7O6/c1-42-16-7-8-19-20(12-16)38(26(33-19)28(29,30)31)14-22(39)37-10-9-36(27(40)41)13-21(37)23-34-25(44-35-23)17-11-15-5-3-4-6-18(15)32-24(17)43-2/h3-8,11-12,21H,9-10,13-14H2,1-2H3,(H,40,41)/t21-/m0/s1
• InChIKey: MEJDVDLBAWDLGK-NRFANRHFSA-N
• XLogP: 4.23
• TPSA: 148.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.54
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid?

The IUPAC name of (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid (CID 146449548) is (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(C(=O)O)C[C@H]3c3noc(-c4cc5ccccc5nc4OC)n3)c2c1.

What is the InChIKey of (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid?

The InChIKey is MEJDVDLBAWDLGK-NRFANRHFSA-N. The full InChI is InChI=1S/C28H24F3N7O6/c1-42-16-7-8-19-20(12-16)38(26(33-19)28(29,30)31)14-22(39)37-10-9-36(27(40)41)13-21(37)23-34-25(44-35-23)17-11-15-5-3-4-6-18(15)32-24(17)43-2/h3-8,11-12,21H,9-10,13-14H2,1-2H3,(H,40,41)/t21-/m0/s1.

What are the key properties of (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid?

(3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid has a molecular weight of 611.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146449548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).