1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol

C34H34ClF4NO3S — CID 144886276

About 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol

1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol (PubChem CID 144886276) has the molecular formula C34H34ClF4NO3S and a molecular weight of 648.16 g/mol. Its IUPAC name is 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol.

Molecular Properties

• Compound Name: 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol
• PubChem CID: 144886276
• Molecular Formula: C34H34ClF4NO3S
• Molecular Weight: 648.16 g/mol
• Exact Mass: 647.19
• IUPAC Name: 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol
• SMILES: CC(O)c1c(F)cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)cc1S(C)=O
• InChI: InChI=1S/C34H34ClF4NO3S/c1-23(41)32-30(36)19-27(20-31(32)44(2)42)43-18-10-17-40(21-26-15-9-16-29(33(26)35)34(37,38)39)22-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-16,19-20,23,28,41H,10,17-18,21-22H2,1-2H3
• InChIKey: DABAGDWOWLWSCJ-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.16
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
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 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol?

The IUPAC name of 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol (CID 144886276) is 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol.

What is the SMILES notation for 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol?

The canonical SMILES for 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol is CC(O)c1c(F)cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)cc1S(C)=O.

What is the InChIKey of 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol?

The InChIKey is DABAGDWOWLWSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF4NO3S/c1-23(41)32-30(36)19-27(20-31(32)44(2)42)43-18-10-17-40(21-26-15-9-16-29(33(26)35)34(37,38)39)22-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-16,19-20,23,28,41H,10,17-18,21-22H2,1-2H3.

What are the key properties of 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol?

1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol has a molecular weight of 648.16 g/mol, XLogP of 8.39, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfinylphenyl]ethanol is sourced from PubChem (CID 144886276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).