[4-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]-2-fluoro-6-methylsulfonylphenyl]methanol

C34H34ClF4NO4S — CID 118232077

About [4-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]-2-fluoro-6-methylsulfonylphenyl]methanol

[4-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]-2-fluoro-6-methylsulfonylphenyl]methanol (PubChem CID 118232077) has the molecular formula C34H34ClF4NO4S and a molecular weight of 664.16 g/mol. Its IUPAC name is [4-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]-2-fluoro-6-methylsulfonylphenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
• PubChem CID: 118232077
• Molecular Formula: C34H34ClF4NO4S
• Molecular Weight: 664.16 g/mol
• Exact Mass: 663.18
• IUPAC Name: [4-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
• SMILES: C[C@@H](COc1cc(F)c(CO)c(S(C)(=O)=O)c1)CN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H34ClF4NO4S/c1-23(22-44-27-16-31(36)29(21-41)32(17-27)45(2,42)43)18-40(19-26-14-9-15-30(33(26)35)34(37,38)39)20-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-17,23,28,41H,18-22H2,1-2H3/t23-/m1/s1
• InChIKey: FCULLOOLGIGSSS-HSZRJFAPSA-N
• XLogP: 7.74
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.16
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]-2-fluoro-6-methylsulfonylphenyl]methanol (CID 118232077) is [4-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]-2-fluoro-6-methylsulfonylphenyl]methanol.

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

The canonical SMILES for [4-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]-2-fluoro-6-methylsulfonylphenyl]methanol is C[C@@H](COc1cc(F)c(CO)c(S(C)(=O)=O)c1)CN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1.

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

The InChIKey is FCULLOOLGIGSSS-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H34ClF4NO4S/c1-23(22-44-27-16-31(36)29(21-41)32(17-27)45(2,42)43)18-40(19-26-14-9-15-30(33(26)35)34(37,38)39)20-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-17,23,28,41H,18-22H2,1-2H3/t23-/m1/s1.

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

[4-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]-2-fluoro-6-methylsulfonylphenyl]methanol has a molecular weight of 664.16 g/mol, XLogP of 7.74, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]-2-fluoro-6-methylsulfonylphenyl]methanol is sourced from PubChem (CID 118232077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).