[4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol

C33H33F4NO5S — CID 118224531

IUPAC[4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESCS(=O)(=O)c1cc(OCCCN(Cc2cccc(OC(F)(F)F)c2)CC(c2ccccc2)c2ccccc2)cc(F)c1CO
InChIInChI=1S/C33H33F4NO5S/c1-44(40,41)32-20-28(19-31(34)30(32)23-39)42-17-9-16-38(21-24-10-8-15-27(18-24)43-33(35,36)37)22-29(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-8,10-15,18-20,29,39H,9,16-17,21-23H2,1H3
InChIKeyVKWYPSYXUQTOLZ-UHFFFAOYSA-N
MW631.69 g/mol
LogP6.72
Rot. Bonds14

About [4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol

[4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol (PubChem CID 118224531) has the molecular formula C33H33F4NO5S and a molecular weight of 631.69 g/mol. Its IUPAC name is [4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol.

Molecular Properties

Compound Name[4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
PubChem CID118224531
Molecular FormulaC33H33F4NO5S
Molecular Weight631.69 g/mol
Exact Mass631.20
IUPAC Name[4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESCS(=O)(=O)c1cc(OCCCN(Cc2cccc(OC(F)(F)F)c2)CC(c2ccccc2)c2ccccc2)cc(F)c1CO
InChIInChI=1S/C33H33F4NO5S/c1-44(40,41)32-20-28(19-31(34)30(32)23-39)42-17-9-16-38(21-24-10-8-15-27(18-24)43-33(35,36)37)22-29(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-8,10-15,18-20,29,39H,9,16-17,21-23H2,1H3
InChIKeyVKWYPSYXUQTOLZ-UHFFFAOYSA-N
XLogP6.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid
CID 126646326
[4-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 118232077
[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol
CID 144886263
[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 123450815
methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate
CID 137441198
1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone
CID 118224557
1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol
CID 126646306
2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol
CID 126646385
1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]ethanol
CID 126646130
2-[2-fluoro-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-6-methylsulfonylphenyl]acetic acid
CID 126646636
2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid
CID 126646161
1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646488

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol?
The IUPAC name of [4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol (CID 118224531) is [4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol.
What is the SMILES notation for [4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol?
The canonical SMILES for [4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol is CS(=O)(=O)c1cc(OCCCN(Cc2cccc(OC(F)(F)F)c2)CC(c2ccccc2)c2ccccc2)cc(F)c1CO.
What is the InChIKey of [4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol?
The InChIKey is VKWYPSYXUQTOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4NO5S/c1-44(40,41)32-20-28(19-31(34)30(32)23-39)42-17-9-16-38(21-24-10-8-15-27(18-24)43-33(35,36)37)22-29(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-8,10-15,18-20,29,39H,9,16-17,21-23H2,1H3.
What are the key properties of [4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol?
[4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol has a molecular weight of 631.69 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol is sourced from PubChem (CID 118224531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).