diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate

C29H30F3NO4 — CID 90854474

IUPACdiethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H30F3NO4/c1-3-36-27(34)25(28(35)37-4-2)26(23-15-17-24(18-16-23)29(30,31)32)33(19-21-11-7-5-8-12-21)20-22-13-9-6-10-14-22/h5-18,25-26H,3-4,19-20H2,1-2H3
InChIKeyONTLIKAWJCWKHZ-UHFFFAOYSA-N
MW513.56 g/mol
LogP6.19
Rot. Bonds11

About diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate

diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 90854474) has the molecular formula C29H30F3NO4 and a molecular weight of 513.56 g/mol. Its IUPAC name is diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID90854474
Molecular FormulaC29H30F3NO4
Molecular Weight513.56 g/mol
Exact Mass513.21
IUPAC Namediethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H30F3NO4/c1-3-36-27(34)25(28(35)37-4-2)26(23-15-17-24(18-16-23)29(30,31)32)33(19-21-11-7-5-8-12-21)20-22-13-9-6-10-14-22/h5-18,25-26H,3-4,19-20H2,1-2H3
InChIKeyONTLIKAWJCWKHZ-UHFFFAOYSA-N
XLogP6.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate (CID 90854474) is diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is ONTLIKAWJCWKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO4/c1-3-36-27(34)25(28(35)37-4-2)26(23-15-17-24(18-16-23)29(30,31)32)33(19-21-11-7-5-8-12-21)20-22-13-9-6-10-14-22/h5-18,25-26H,3-4,19-20H2,1-2H3.
What are the key properties of diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 513.56 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 90854474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).