2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine

C25H31F5N2O3S — CID 126646513

About 2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine

2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine (PubChem CID 126646513) has the molecular formula C25H31F5N2O3S and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine
• PubChem CID: 126646513
• Molecular Formula: C25H31F5N2O3S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine
• SMILES: CC(C)(CN(CCCOC1CN(S(C)(=O)=O)C1)Cc1cccc(C(F)(F)F)c1F)c1ccc(F)cc1
• InChI: InChI=1S/C25H31F5N2O3S/c1-24(2,19-8-10-20(26)11-9-19)17-31(12-5-13-35-21-15-32(16-21)36(3,33)34)14-18-6-4-7-22(23(18)27)25(28,29)30/h4,6-11,21H,5,12-17H2,1-3H3
• InChIKey: LPXGXRKODVTRMN-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
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-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine?

The IUPAC name of 2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine (CID 126646513) is 2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine?

The canonical SMILES for 2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine is CC(C)(CN(CCCOC1CN(S(C)(=O)=O)C1)Cc1cccc(C(F)(F)F)c1F)c1ccc(F)cc1.

What is the InChIKey of 2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine?

The InChIKey is LPXGXRKODVTRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F5N2O3S/c1-24(2,19-8-10-20(26)11-9-19)17-31(12-5-13-35-21-15-32(16-21)36(3,33)34)14-18-6-4-7-22(23(18)27)25(28,29)30/h4,6-11,21H,5,12-17H2,1-3H3.

What are the key properties of 2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine?

2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine has a molecular weight of 534.59 g/mol, XLogP of 4.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine is sourced from PubChem (CID 126646513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).