methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate

C35H34ClF4NO5S — CID 118224545

IUPACmethyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate
SMILESCOC(=O)c1c(F)cc(O[C@H](C)CCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)cc1S(C)(=O)=O
InChIInChI=1S/C35H34ClF4NO5S/c1-23(46-27-19-30(37)32(34(42)45-2)31(20-27)47(3,43)44)17-18-41(21-26-15-10-16-29(33(26)36)35(38,39)40)22-28(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,19-20,23,28H,17-18,21-22H2,1-3H3/t23-/m1/s1
InChIKeyJWGWXIJAUBLPAQ-HSZRJFAPSA-N
MW692.17 g/mol
LogP8.18
Rot. Bonds13

About methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate

methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate (PubChem CID 118224545) has the molecular formula C35H34ClF4NO5S and a molecular weight of 692.17 g/mol. Its IUPAC name is methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate
PubChem CID118224545
Molecular FormulaC35H34ClF4NO5S
Molecular Weight692.17 g/mol
Exact Mass691.18
IUPAC Namemethyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate
SMILESCOC(=O)c1c(F)cc(O[C@H](C)CCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)cc1S(C)(=O)=O
InChIInChI=1S/C35H34ClF4NO5S/c1-23(46-27-19-30(37)32(34(42)45-2)31(20-27)47(3,43)44)17-18-41(21-26-15-10-16-29(33(26)36)35(38,39)40)22-28(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,19-20,23,28H,17-18,21-22H2,1-3H3/t23-/m1/s1
InChIKeyJWGWXIJAUBLPAQ-HSZRJFAPSA-N
XLogP8.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.17
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate with MolForge

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Related Compounds

1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone
CID 118224557
2-[3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yloxy]phenyl]acetic acid
CID 68865268
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
2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride
CID 68980518
[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol
CID 144886263
[4-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 118232077
4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane
CID 144886289
[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 123450815
1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]ethanol
CID 126646130
2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646145
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-ethylacetamide
CID 10372017
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide
CID 10009845

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate?
The IUPAC name of methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate (CID 118224545) is methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate is COC(=O)c1c(F)cc(O[C@H](C)CCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)cc1S(C)(=O)=O.
What is the InChIKey of methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate?
The InChIKey is JWGWXIJAUBLPAQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H34ClF4NO5S/c1-23(46-27-19-30(37)32(34(42)45-2)31(20-27)47(3,43)44)17-18-41(21-26-15-10-16-29(33(26)36)35(38,39)40)22-28(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,19-20,23,28H,17-18,21-22H2,1-3H3/t23-/m1/s1.
What are the key properties of methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate?
methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate has a molecular weight of 692.17 g/mol, XLogP of 8.18, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate is sourced from PubChem (CID 118224545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).