N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide

C33H32F4N2O4 — CID 118434860

About N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide

N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide (PubChem CID 118434860) has the molecular formula C33H32F4N2O4 and a molecular weight of 596.62 g/mol. Its IUPAC name is N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide
• PubChem CID: 118434860
• Molecular Formula: C33H32F4N2O4
• Molecular Weight: 596.62 g/mol
• Exact Mass: 596.23
• IUPAC Name: N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide
• SMILES: CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cc(F)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C33H32F4N2O4/c1-22-27(9-6-10-31(22)25-7-4-3-5-8-25)21-41-29-12-11-26(19-38-13-14-39-23(2)40)32(18-29)42-20-24-15-28(34)17-30(16-24)43-33(35,36)37/h3-12,15-18,38H,13-14,19-21H2,1-2H3,(H,39,40)
• InChIKey: SUFOTEULWPQKSO-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.62
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
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-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide?

The IUPAC name of N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide (CID 118434860) is N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide?

The canonical SMILES for N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cc(F)cc(OC(F)(F)F)c1.

What is the InChIKey of N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide?

The InChIKey is SUFOTEULWPQKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N2O4/c1-22-27(9-6-10-31(22)25-7-4-3-5-8-25)21-41-29-12-11-26(19-38-13-14-39-23(2)40)32(18-29)42-20-24-15-28(34)17-30(16-24)43-33(35,36)37/h3-12,15-18,38H,13-14,19-21H2,1-2H3,(H,39,40).

What are the key properties of N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide?

N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide has a molecular weight of 596.62 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 118434860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).