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

C39H37F3N2O8 — CID 11320092

IUPAC3-O-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(CCC(=O)Oc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,26-12-8-7-9-13-26)23-22-33(45)52-28-20-21-32(31(24-28)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)25-16-18-27(19-17-25)39(40,41)42/h7-21,24H,5-6,22-23H2,1-4H3,(H,43,46)
InChIKeyFVXPRPKXTBAJAP-UHFFFAOYSA-N
MW718.73 g/mol
LogP7.08
Rot. Bonds13

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

3-O-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate (PubChem CID 11320092) has the molecular formula C39H37F3N2O8 and a molecular weight of 718.73 g/mol. Its IUPAC name is 3-O-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name3-O-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate
PubChem CID11320092
Molecular FormulaC39H37F3N2O8
Molecular Weight718.73 g/mol
Exact Mass718.25
IUPAC Name3-O-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(CCC(=O)Oc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,26-12-8-7-9-13-26)23-22-33(45)52-28-20-21-32(31(24-28)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)25-16-18-27(19-17-25)39(40,41)42/h7-21,24H,5-6,22-23H2,1-4H3,(H,43,46)
InChIKeyFVXPRPKXTBAJAP-UHFFFAOYSA-N
XLogP7.08
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.73
LogP ≤ 57.08
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-[3-(dimethylcarbamoyl)-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-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate (CID 11320092) is 3-O-[3-(dimethylcarbamoyl)-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-[3-(dimethylcarbamoyl)-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-[3-(dimethylcarbamoyl)-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)Oc1ccc(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 3-O-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate?
The InChIKey is FVXPRPKXTBAJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,26-12-8-7-9-13-26)23-22-33(45)52-28-20-21-32(31(24-28)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)25-16-18-27(19-17-25)39(40,41)42/h7-21,24H,5-6,22-23H2,1-4H3,(H,43,46).
What are the key properties of 3-O-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate?
3-O-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate has a molecular weight of 718.73 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 1-O,1-O-diethyl 1-phenylpropane-1,1,3-tricarboxylate is sourced from PubChem (CID 11320092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).