[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol

C33H32ClF4NO6S — CID 144886263

About [4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol

[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol (PubChem CID 144886263) has the molecular formula C33H32ClF4NO6S and a molecular weight of 682.13 g/mol. Its IUPAC name is [4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol.

Molecular Properties

• Compound Name: [4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol
• PubChem CID: 144886263
• Molecular Formula: C33H32ClF4NO6S
• Molecular Weight: 682.13 g/mol
• Exact Mass: 681.16
• IUPAC Name: [4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol
• SMILES: CS(=O)(=O)c1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)cc(F)c1C(O)(O)O
• InChI: InChI=1S/C33H32ClF4NO6S/c1-46(43,44)29-19-25(18-28(35)30(29)33(40,41)42)45-17-9-16-39(20-24-14-8-15-27(31(24)34)32(36,37)38)21-26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-15,18-19,26,40-42H,9,16-17,20-21H2,1H3
• InChIKey: AJHNPHWRTYXUEF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.13
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol?

The IUPAC name of [4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol (CID 144886263) is [4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol.

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

The canonical SMILES for [4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol is CS(=O)(=O)c1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)cc(F)c1C(O)(O)O.

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

The InChIKey is AJHNPHWRTYXUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF4NO6S/c1-46(43,44)29-19-25(18-28(35)30(29)33(40,41)42)45-17-9-16-39(20-24-14-8-15-27(31(24)34)32(36,37)38)21-26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-15,18-19,26,40-42H,9,16-17,20-21H2,1H3.

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

[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol has a molecular weight of 682.13 g/mol, XLogP of 6.09, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol is sourced from PubChem (CID 144886263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).