2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide

C29H46F3N3O2 — CID 162564531

About 2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide

2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide (PubChem CID 162564531) has the molecular formula C29H46F3N3O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide
• PubChem CID: 162564531
• Molecular Formula: C29H46F3N3O2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.35
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide
• SMILES: CC(C)(C)OCC(=O)NCCCC1CCC(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
• InChI: InChI=1S/C29H46F3N3O2/c1-28(2,3)37-22-27(36)33-15-5-7-23-11-13-24(14-12-23)8-6-16-34-17-19-35(20-18-34)26-10-4-9-25(21-26)29(30,31)32/h4,9-10,21,23-24H,5-8,11-20,22H2,1-3H3,(H,33,36)
• InChIKey: MXBRYGZBFLOLFW-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide (CID 162564531) is 2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide is CC(C)(C)OCC(=O)NCCCC1CCC(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide?

The InChIKey is MXBRYGZBFLOLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46F3N3O2/c1-28(2,3)37-22-27(36)33-15-5-7-23-11-13-24(14-12-23)8-6-16-34-17-19-35(20-18-34)26-10-4-9-25(21-26)29(30,31)32/h4,9-10,21,23-24H,5-8,11-20,22H2,1-3H3,(H,33,36).

What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide?

2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide has a molecular weight of 525.70 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide is sourced from PubChem (CID 162564531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).