[6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone

C₃₆H₃₂F₃N₇O₅ — CID 155591478

About [6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone

[6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 155591478) has the molecular formula C₃₆H₃₂F₃N₇O₅ and a molecular weight of 699.69 g/mol. Its IUPAC name is [6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 155591478
• Molecular Formula: C₃₆H₃₂F₃N₇O₅
• Molecular Weight: 699.69 g/mol
• Exact Mass: 699.24
• IUPAC Name: [6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
• SMILES: COc1cccc(-c2noc(-c3cnc(Oc4ccc5cc(C(=O)N6CCN(Cc7ccc(OCC(F)(F)F)cc7)CC6)n(C)c5c4)cn3)n2)c1
• InChI: InChI=1S/C36H32F3N7O5/c1-44-30-18-28(50-32-20-40-29(19-41-32)34-42-33(43-51-34)25-4-3-5-27(16-25)48-2)11-8-24(30)17-31(44)35(47)46-14-12-45(13-15-46)21-23-6-9-26(10-7-23)49-22-36(37,38)39/h3-11,16-20H,12-15,21-22H2,1-2H3
• InChIKey: VGAZMJZXQCZEPG-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 120.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.69
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone (CID 155591478) is [6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone is COc1cccc(-c2noc(-c3cnc(Oc4ccc5cc(C(=O)N6CCN(Cc7ccc(OCC(F)(F)F)cc7)CC6)n(C)c5c4)cn3)n2)c1.

What is the InChIKey of [6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?

The InChIKey is VGAZMJZXQCZEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N7O5/c1-44-30-18-28(50-32-20-40-29(19-41-32)34-42-33(43-51-34)25-4-3-5-27(16-25)48-2)11-8-24(30)17-31(44)35(47)46-14-12-45(13-15-46)21-23-6-9-26(10-7-23)49-22-36(37,38)39/h3-11,16-20H,12-15,21-22H2,1-2H3.

What are the key properties of [6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?

[6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 699.69 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 155591478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155591478 — identifiers, structure, computed properties (public domain)

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