6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C21H16F3N3O3 — CID 118161891

IUPAC6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCCc1cc2onc(OCc3ncccn3)c2cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16F3N3O3/c1-2-13-10-18-17(20(27-30-18)28-12-19-25-8-3-9-26-19)11-16(13)14-4-6-15(7-5-14)29-21(22,23)24/h3-11H,2,12H2,1H3
InChIKeyNXAKWQOSLLYDPU-UHFFFAOYSA-N
MW415.37 g/mol
LogP5.32
Rot. Bonds6

About 6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161891) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161891
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCCc1cc2onc(OCc3ncccn3)c2cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16F3N3O3/c1-2-13-10-18-17(20(27-30-18)28-12-19-25-8-3-9-26-19)11-16(13)14-4-6-15(7-5-14)29-21(22,23)24/h3-11H,2,12H2,1H3
InChIKeyNXAKWQOSLLYDPU-UHFFFAOYSA-N
XLogP5.32
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161891) is 6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is CCc1cc2onc(OCc3ncccn3)c2cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is NXAKWQOSLLYDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-2-13-10-18-17(20(27-30-18)28-12-19-25-8-3-9-26-19)11-16(13)14-4-6-15(7-5-14)29-21(22,23)24/h3-11H,2,12H2,1H3.
What are the key properties of 6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 415.37 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).