4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate

C42H44ClF4NO7S — CID 126652772

IUPAC4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate
SMILESC[C@H](CCOc1cc(F)c(COC(=O)/C=C/C(=O)OC(C)(C)C)c(S(C)(=O)=O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H44ClF4NO7S/c1-28(21-22-53-32-23-36(44)34(37(24-32)56(5,51)52)27-54-38(49)19-20-39(50)55-41(2,3)4)48(25-31-17-12-18-35(40(31)43)42(45,46)47)26-33(29-13-8-6-9-14-29)30-15-10-7-11-16-30/h6-20,23-24,28,33H,21-22,25-27H2,1-5H3/b20-19+/t28-/m1/s1
InChIKeyUWEBJCSZVRTAOL-ZVBLBKCWSA-N
MW818.33 g/mol
LogP9.33
Rot. Bonds16

About 4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate

4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate (PubChem CID 126652772) has the molecular formula C42H44ClF4NO7S and a molecular weight of 818.33 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate
PubChem CID126652772
Molecular FormulaC42H44ClF4NO7S
Molecular Weight818.33 g/mol
Exact Mass817.25
IUPAC Name4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate
SMILESC[C@H](CCOc1cc(F)c(COC(=O)/C=C/C(=O)OC(C)(C)C)c(S(C)(=O)=O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H44ClF4NO7S/c1-28(21-22-53-32-23-36(44)34(37(24-32)56(5,51)52)27-54-38(49)19-20-39(50)55-41(2,3)4)48(25-31-17-12-18-35(40(31)43)42(45,46)47)26-33(29-13-8-6-9-14-29)30-15-10-7-11-16-30/h6-20,23-24,28,33H,21-22,25-27H2,1-5H3/b20-19+/t28-/m1/s1
InChIKeyUWEBJCSZVRTAOL-ZVBLBKCWSA-N
XLogP9.33
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.33
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 123450815
[4-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 118232077
1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone
CID 118224557
[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol
CID 144886263
1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]ethanol
CID 126646130
methyl 4-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxy-2-fluoro-6-methylsulfonylbenzoate
CID 118224545
(2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 126652750
(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol
CID 155238004
(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine
CID 118224562
2-[2-fluoro-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-6-methylsulfonylphenyl]acetic acid
CID 126646636
2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646145
1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646429

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate (CID 126652772) is 4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate is C[C@H](CCOc1cc(F)c(COC(=O)/C=C/C(=O)OC(C)(C)C)c(S(C)(=O)=O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate?
The InChIKey is UWEBJCSZVRTAOL-ZVBLBKCWSA-N. The full InChI is InChI=1S/C42H44ClF4NO7S/c1-28(21-22-53-32-23-36(44)34(37(24-32)56(5,51)52)27-54-38(49)19-20-39(50)55-41(2,3)4)48(25-31-17-12-18-35(40(31)43)42(45,46)47)26-33(29-13-8-6-9-14-29)30-15-10-7-11-16-30/h6-20,23-24,28,33H,21-22,25-27H2,1-5H3/b20-19+/t28-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate?
4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate has a molecular weight of 818.33 g/mol, XLogP of 9.33, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 126652772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).