ethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate

C20H17F3N2O3 — CID 44819186

IUPACethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(NCc3cccc(C(F)(F)F)c3)cc2)on1
InChIInChI=1S/C20H17F3N2O3/c1-2-27-19(26)17-11-18(28-25-17)14-6-8-16(9-7-14)24-12-13-4-3-5-15(10-13)20(21,22)23/h3-11,24H,2,12H2,1H3
InChIKeyHBOBWNNEORQKAJ-UHFFFAOYSA-N
MW390.36 g/mol
LogP5.15
Rot. Bonds6

About ethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate

ethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 44819186) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is ethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate
PubChem CID44819186
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Nameethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(NCc3cccc(C(F)(F)F)c3)cc2)on1
InChIInChI=1S/C20H17F3N2O3/c1-2-27-19(26)17-11-18(28-25-17)14-6-8-16(9-7-14)24-12-13-4-3-5-15(10-13)20(21,22)23/h3-11,24H,2,12H2,1H3
InChIKeyHBOBWNNEORQKAJ-UHFFFAOYSA-N
XLogP5.15
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.36
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate (CID 44819186) is ethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(NCc3cccc(C(F)(F)F)c3)cc2)on1.
What is the InChIKey of ethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is HBOBWNNEORQKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-2-27-19(26)17-11-18(28-25-17)14-6-8-16(9-7-14)24-12-13-4-3-5-15(10-13)20(21,22)23/h3-11,24H,2,12H2,1H3.
What are the key properties of ethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 390.36 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44819186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).