ethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate

C20H17F3N2O3 — CID 162401394

IUPACethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)N=C(Cc2ccccc2)N=C(c2ccccc2)O1
InChIInChI=1S/C20H17F3N2O3/c1-2-27-18(26)19(20(21,22)23)25-16(13-14-9-5-3-6-10-14)24-17(28-19)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyPKHNFNXBMOTOTG-UHFFFAOYSA-N
MW390.36 g/mol
LogP3.93
Rot. Bonds5

About ethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate

ethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate (PubChem CID 162401394) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is ethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate
PubChem CID162401394
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Nameethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)N=C(Cc2ccccc2)N=C(c2ccccc2)O1
InChIInChI=1S/C20H17F3N2O3/c1-2-27-18(26)19(20(21,22)23)25-16(13-14-9-5-3-6-10-14)24-17(28-19)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyPKHNFNXBMOTOTG-UHFFFAOYSA-N
XLogP3.93
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate?
The IUPAC name of ethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate (CID 162401394) is ethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate?
The canonical SMILES for ethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate is CCOC(=O)C1(C(F)(F)F)N=C(Cc2ccccc2)N=C(c2ccccc2)O1.
What is the InChIKey of ethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate?
The InChIKey is PKHNFNXBMOTOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-2-27-18(26)19(20(21,22)23)25-16(13-14-9-5-3-6-10-14)24-17(28-19)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate?
ethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate has a molecular weight of 390.36 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate is sourced from PubChem (CID 162401394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).