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

C23H17F3N2O3 — CID 162401222

IUPACethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)N=C(c2ccc3ccccc3c2)N=C(c2ccccc2)O1
InChIInChI=1S/C23H17F3N2O3/c1-2-30-21(29)22(23(24,25)26)28-19(27-20(31-22)16-9-4-3-5-10-16)18-13-12-15-8-6-7-11-17(15)14-18/h3-14H,2H2,1H3
InChIKeyDKPAVDYNHTYDNI-UHFFFAOYSA-N
MW426.39 g/mol
LogP4.89
Rot. Bonds4

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

ethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate (PubChem CID 162401222) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is ethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate
PubChem CID162401222
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Nameethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)N=C(c2ccc3ccccc3c2)N=C(c2ccccc2)O1
InChIInChI=1S/C23H17F3N2O3/c1-2-30-21(29)22(23(24,25)26)28-19(27-20(31-22)16-9-4-3-5-10-16)18-13-12-15-8-6-7-11-17(15)14-18/h3-14H,2H2,1H3
InChIKeyDKPAVDYNHTYDNI-UHFFFAOYSA-N
XLogP4.89
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(2-methylphenyl)-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate
CID 162401393
Ethyl 4-benzyl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate
CID 162401394
Dimethyl 6-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,2-dicarboxylate
CID 162401401
[2-(6-Carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate
CID 70058588
Dimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate
CID 162401402

Frequently Asked Questions

What is the IUPAC name of ethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate?
The IUPAC name of ethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate (CID 162401222) is ethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate.
What is the SMILES notation for ethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate?
The canonical SMILES for ethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate is CCOC(=O)C1(C(F)(F)F)N=C(c2ccc3ccccc3c2)N=C(c2ccccc2)O1.
What is the InChIKey of ethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate?
The InChIKey is DKPAVDYNHTYDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c1-2-30-21(29)22(23(24,25)26)28-19(27-20(31-22)16-9-4-3-5-10-16)18-13-12-15-8-6-7-11-17(15)14-18/h3-14H,2H2,1H3.
What are the key properties of ethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate?
ethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate has a molecular weight of 426.39 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate is sourced from PubChem (CID 162401222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).