3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate

C39H36F4N2O8 — CID 11308642

IUPAC3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(CCC(=O)Oc1cc(C(=O)N(C)C)c(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1F)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C39H36F4N2O8/c1-5-51-36(49)38(37(50)52-6-2,25-12-8-7-9-13-25)21-20-33(46)53-32-22-29(35(48)45(3)4)31(23-30(32)40)44-34(47)28-15-11-10-14-27(28)24-16-18-26(19-17-24)39(41,42)43/h7-19,22-23H,5-6,20-21H2,1-4H3,(H,44,47)
InChIKeyGJPVDXSYWPHSHS-UHFFFAOYSA-N
MW736.72 g/mol
LogP7.22
Rot. Bonds13

About 3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate

3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate (PubChem CID 11308642) has the molecular formula C39H36F4N2O8 and a molecular weight of 736.72 g/mol. Its IUPAC name is 3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate
PubChem CID11308642
Molecular FormulaC39H36F4N2O8
Molecular Weight736.72 g/mol
Exact Mass736.24
IUPAC Name3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(CCC(=O)Oc1cc(C(=O)N(C)C)c(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1F)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C39H36F4N2O8/c1-5-51-36(49)38(37(50)52-6-2,25-12-8-7-9-13-25)21-20-33(46)53-32-22-29(35(48)45(3)4)31(23-30(32)40)44-34(47)28-15-11-10-14-27(28)24-16-18-26(19-17-24)39(41,42)43/h7-19,22-23H,5-6,20-21H2,1-4H3,(H,44,47)
InChIKeyGJPVDXSYWPHSHS-UHFFFAOYSA-N
XLogP7.22
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.72
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate?
The IUPAC name of 3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate (CID 11308642) is 3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate.
What is the SMILES notation for 3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate?
The canonical SMILES for 3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate is CCOC(=O)C(CCC(=O)Oc1cc(C(=O)N(C)C)c(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1F)(C(=O)OCC)c1ccccc1.
What is the InChIKey of 3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate?
The InChIKey is GJPVDXSYWPHSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F4N2O8/c1-5-51-36(49)38(37(50)52-6-2,25-12-8-7-9-13-25)21-20-33(46)53-32-22-29(35(48)45(3)4)31(23-30(32)40)44-34(47)28-15-11-10-14-27(28)24-16-18-26(19-17-24)39(41,42)43/h7-19,22-23H,5-6,20-21H2,1-4H3,(H,44,47).
What are the key properties of 3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate?
3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate has a molecular weight of 736.72 g/mol, XLogP of 7.22, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[5-(dimethylcarbamoyl)-2-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate is sourced from PubChem (CID 11308642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).