N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine

C33H32F5NO2S — CID 144886255

About N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine

N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 144886255) has the molecular formula C33H32F5NO2S and a molecular weight of 601.68 g/mol. Its IUPAC name is N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
• PubChem CID: 144886255
• Molecular Formula: C33H32F5NO2S
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.21
• IUPAC Name: N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
• SMILES: Cc1c(F)cc(OCCCN(Cc2cccc(C(F)(F)F)c2F)CC(c2ccccc2)c2ccccc2)cc1S(C)=O
• InChI: InChI=1S/C33H32F5NO2S/c1-23-30(34)19-27(20-31(23)42(2)40)41-18-10-17-39(21-26-15-9-16-29(32(26)35)33(36,37)38)22-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-16,19-20,28H,10,17-18,21-22H2,1-2H3
• InChIKey: KHTZPVQYCSKESE-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine?

The IUPAC name of N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 144886255) is N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine.

What is the SMILES notation for N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine?

The canonical SMILES for N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine is Cc1c(F)cc(OCCCN(Cc2cccc(C(F)(F)F)c2F)CC(c2ccccc2)c2ccccc2)cc1S(C)=O.

What is the InChIKey of N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine?

The InChIKey is KHTZPVQYCSKESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F5NO2S/c1-23-30(34)19-27(20-31(23)42(2)40)41-18-10-17-39(21-26-15-9-16-29(32(26)35)33(36,37)38)22-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-16,19-20,28H,10,17-18,21-22H2,1-2H3.

What are the key properties of N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine?

N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 601.68 g/mol, XLogP of 8.13, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 144886255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).