diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate

C39H36BrF3N2O8 — CID 11657875

IUPACdiethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
SMILESCCOC(=O)C(COC(=O)Cc1cc(Br)c(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C39H36BrF3N2O8/c1-5-51-36(49)38(37(50)52-6-2,26-12-8-7-9-13-26)23-53-32(46)22-24-20-30(35(48)45(3)4)33(31(40)21-24)44-34(47)29-15-11-10-14-28(29)25-16-18-27(19-17-25)39(41,42)43/h7-21H,5-6,22-23H2,1-4H3,(H,44,47)
InChIKeyVLJMVLJVRQYUNA-UHFFFAOYSA-N
MW797.62 g/mol
LogP7.24
Rot. Bonds13

About diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate

diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (PubChem CID 11657875) has the molecular formula C39H36BrF3N2O8 and a molecular weight of 797.62 g/mol. Its IUPAC name is diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
PubChem CID11657875
Molecular FormulaC39H36BrF3N2O8
Molecular Weight797.62 g/mol
Exact Mass796.16
IUPAC Namediethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
SMILESCCOC(=O)C(COC(=O)Cc1cc(Br)c(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C39H36BrF3N2O8/c1-5-51-36(49)38(37(50)52-6-2,26-12-8-7-9-13-26)23-53-32(46)22-24-20-30(35(48)45(3)4)33(31(40)21-24)44-34(47)29-15-11-10-14-28(29)25-16-18-27(19-17-25)39(41,42)43/h7-21H,5-6,22-23H2,1-4H3,(H,44,47)
InChIKeyVLJMVLJVRQYUNA-UHFFFAOYSA-N
XLogP7.24
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.62
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
CID 142276980
[3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465404
diethyl 2-[[2-[3-ethoxycarbonyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-ethoxycarbonyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 157150178
diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid
CID 162242978
diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
CID 11592935
diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate
CID 157104931
[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465405
ethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-3-methylbutanoate
CID 70884998
2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 151958542
2-O-[[3-(dimethylcarbamoyl)-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl] 1-O,1-O-diethyl 1-phenylethane-1,1,2-tricarboxylate;molecular hydrogen
CID 143010248
diethyl 2-[[2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-propanoyloxyphenyl]acetyl]oxymethyl]-2-phenylpropanedioate
CID 11204904
2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 152595957

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The IUPAC name of diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (CID 11657875) is diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is CCOC(=O)C(COC(=O)Cc1cc(Br)c(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The InChIKey is VLJMVLJVRQYUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36BrF3N2O8/c1-5-51-36(49)38(37(50)52-6-2,26-12-8-7-9-13-26)23-53-32(46)22-24-20-30(35(48)45(3)4)33(31(40)21-24)44-34(47)29-15-11-10-14-28(29)25-16-18-27(19-17-25)39(41,42)43/h7-21H,5-6,22-23H2,1-4H3,(H,44,47).
What are the key properties of diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate has a molecular weight of 797.62 g/mol, XLogP of 7.24, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is sourced from PubChem (CID 11657875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).