N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide

C28H38F3N3O4S — CID 66702986

About N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide

N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide (PubChem CID 66702986) has the molecular formula C28H38F3N3O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide
• PubChem CID: 66702986
• Molecular Formula: C28H38F3N3O4S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.25
• IUPAC Name: N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide
• SMILES: CN(C)C(c1ccccc1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C28H38F3N3O4S/c1-33(2)27(22-8-5-4-6-9-22)23-14-12-21(13-15-23)19-32-26(35)20-38-17-16-34(3)39(36,37)25-11-7-10-24(18-25)28(29,30)31/h4-11,18,21,23,27H,12-17,19-20H2,1-3H3,(H,32,35)
• InChIKey: ZWFFZBZIEWKIMQ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide?

The IUPAC name of N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide (CID 66702986) is N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide.

What is the SMILES notation for N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide?

The canonical SMILES for N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide is CN(C)C(c1ccccc1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide?

The InChIKey is ZWFFZBZIEWKIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N3O4S/c1-33(2)27(22-8-5-4-6-9-22)23-14-12-21(13-15-23)19-32-26(35)20-38-17-16-34(3)39(36,37)25-11-7-10-24(18-25)28(29,30)31/h4-11,18,21,23,27H,12-17,19-20H2,1-3H3,(H,32,35).

What are the key properties of N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide?

N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide has a molecular weight of 569.69 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide is sourced from PubChem (CID 66702986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).