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

C27H35F4N3O4S — CID 66702944

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

N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide (PubChem CID 66702944) has the molecular formula C27H35F4N3O4S and a molecular weight of 573.65 g/mol. Its IUPAC name is N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide
• PubChem CID: 66702944
• Molecular Formula: C27H35F4N3O4S
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.23
• IUPAC Name: N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide
• SMILES: CN(C)C(c1cccc(F)c1)C1CCC(NC(=O)COCCN(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H35F4N3O4S/c1-33(2)26(20-6-4-8-22(28)16-20)19-10-12-23(13-11-19)32-25(35)18-38-15-14-34(3)39(36,37)24-9-5-7-21(17-24)27(29,30)31/h4-9,16-17,19,23,26H,10-15,18H2,1-3H3,(H,32,35)
• InChIKey: FECBGXNBGODHDR-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.46
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-(3-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide?

The IUPAC name of N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide (CID 66702944) is N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide.

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

The canonical SMILES for N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide is CN(C)C(c1cccc(F)c1)C1CCC(NC(=O)COCCN(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.

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

The InChIKey is FECBGXNBGODHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F4N3O4S/c1-33(2)26(20-6-4-8-22(28)16-20)19-10-12-23(13-11-19)32-25(35)18-38-15-14-34(3)39(36,37)24-9-5-7-21(17-24)27(29,30)31/h4-9,16-17,19,23,26H,10-15,18H2,1-3H3,(H,32,35).

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

N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide has a molecular weight of 573.65 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide is sourced from PubChem (CID 66702944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).