1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone

C₂₈H₂₈Cl₂F₃N₃O₂ — CID 160692434

About 1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone

1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone (PubChem CID 160692434) has the molecular formula C₂₈H₂₈Cl₂F₃N₃O₂ and a molecular weight of 566.45 g/mol. Its IUPAC name is 1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone
• PubChem CID: 160692434
• Molecular Formula: C₂₈H₂₈Cl₂F₃N₃O₂
• Molecular Weight: 566.45 g/mol
• Exact Mass: 565.15
• IUPAC Name: 1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone
• SMILES: CC(=O)C1CC(N2CCN(C(=O)c3ccc(Cl)c(Cc4cc5ccc(C(F)(F)F)cc5n4C)c3Cl)CC2)C1
• InChI: InChI=1S/C28H28Cl2F3N3O2/c1-16(37)18-12-21(13-18)35-7-9-36(10-8-35)27(38)22-5-6-24(29)23(26(22)30)15-20-11-17-3-4-19(28(31,32)33)14-25(17)34(20)2/h3-6,11,14,18,21H,7-10,12-13,15H2,1-2H3
• InChIKey: ZTBPGXPUULONJW-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.45
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone?

The IUPAC name of 1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone (CID 160692434) is 1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone.

What is the SMILES notation for 1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone?

The canonical SMILES for 1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone is CC(=O)C1CC(N2CCN(C(=O)c3ccc(Cl)c(Cc4cc5ccc(C(F)(F)F)cc5n4C)c3Cl)CC2)C1.

What is the InChIKey of 1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone?

The InChIKey is ZTBPGXPUULONJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F3N3O2/c1-16(37)18-12-21(13-18)35-7-9-36(10-8-35)27(38)22-5-6-24(29)23(26(22)30)15-20-11-17-3-4-19(28(31,32)33)14-25(17)34(20)2/h3-6,11,14,18,21H,7-10,12-13,15H2,1-2H3.

What are the key properties of 1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone?

1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone has a molecular weight of 566.45 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone is sourced from PubChem (CID 160692434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160692434 — identifiers, structure, computed properties (public domain)

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