dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate

C20H15F3N2O5 — CID 162401401

IUPACdimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)N=C(c2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)O1
InChIInChI=1S/C20H15F3N2O5/c1-28-17(26)19(18(27)29-2)25-15(12-8-10-14(11-9-12)20(21,22)23)24-16(30-19)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyODVPADSDBDKGIG-UHFFFAOYSA-N
MW420.34 g/mol
LogP2.97
Rot. Bonds4

About dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate

dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate (PubChem CID 162401401) has the molecular formula C20H15F3N2O5 and a molecular weight of 420.34 g/mol. Its IUPAC name is dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate
PubChem CID162401401
Molecular FormulaC20H15F3N2O5
Molecular Weight420.34 g/mol
Exact Mass420.09
IUPAC Namedimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)N=C(c2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)O1
InChIInChI=1S/C20H15F3N2O5/c1-28-17(26)19(18(27)29-2)25-15(12-8-10-14(11-9-12)20(21,22)23)24-16(30-19)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyODVPADSDBDKGIG-UHFFFAOYSA-N
XLogP2.97
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate (CID 162401401) is dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)N=C(c2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)O1.
What is the InChIKey of dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate?
The InChIKey is ODVPADSDBDKGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O5/c1-28-17(26)19(18(27)29-2)25-15(12-8-10-14(11-9-12)20(21,22)23)24-16(30-19)13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate?
dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate has a molecular weight of 420.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate is sourced from PubChem (CID 162401401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).