5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid

C33H32ClF4NO4S — CID 126668260

About 5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid

5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid (PubChem CID 126668260) has the molecular formula C33H32ClF4NO4S and a molecular weight of 650.13 g/mol. Its IUPAC name is 5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid.

Molecular Properties

• Compound Name: 5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid
• PubChem CID: 126668260
• Molecular Formula: C33H32ClF4NO4S
• Molecular Weight: 650.13 g/mol
• Exact Mass: 649.17
• IUPAC Name: 5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid
• SMILES: C[C@H](CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1)Oc1cc(F)c(CO)c(S(=O)O)c1
• InChI: InChI=1S/C33H32ClF4NO4S/c1-22(43-26-17-30(35)28(21-40)31(18-26)44(41)42)15-16-39(19-25-13-8-14-29(32(25)34)33(36,37)38)20-27(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,17-18,22,27,40H,15-16,19-21H2,1H3,(H,41,42)/t22-/m1/s1
• InChIKey: FXTNTTHSTSDFCM-JOCHJYFZSA-N
• XLogP: 8.06
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.13
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid?

The IUPAC name of 5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid (CID 126668260) is 5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid.

What is the SMILES notation for 5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid?

The canonical SMILES for 5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid is C[C@H](CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1)Oc1cc(F)c(CO)c(S(=O)O)c1.

What is the InChIKey of 5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid?

The InChIKey is FXTNTTHSTSDFCM-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H32ClF4NO4S/c1-22(43-26-17-30(35)28(21-40)31(18-26)44(41)42)15-16-39(19-25-13-8-14-29(32(25)34)33(36,37)38)20-27(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,17-18,22,27,40H,15-16,19-21H2,1H3,(H,41,42)/t22-/m1/s1.

What are the key properties of 5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid?

5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid has a molecular weight of 650.13 g/mol, XLogP of 8.06, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-3-fluoro-2-(hydroxymethyl)benzenesulfinic acid is sourced from PubChem (CID 126668260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).