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

C20H14F3N3O3 — CID 118161847

IUPAC5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESCc1cc(-c2ccc3onc(OCc4ncccn4)c3c2)ccc1OC(F)(F)F
InChIInChI=1S/C20H14F3N3O3/c1-12-9-13(3-5-16(12)28-20(21,22)23)14-4-6-17-15(10-14)19(26-29-17)27-11-18-24-7-2-8-25-18/h2-10H,11H2,1H3
InChIKeyYJYSCWRYOIWURT-UHFFFAOYSA-N
MW401.34 g/mol
LogP5.07
Rot. Bonds5

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

5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (PubChem CID 118161847) has the molecular formula C20H14F3N3O3 and a molecular weight of 401.34 g/mol. Its IUPAC name is 5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
PubChem CID118161847
Molecular FormulaC20H14F3N3O3
Molecular Weight401.34 g/mol
Exact Mass401.10
IUPAC Name5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESCc1cc(-c2ccc3onc(OCc4ncccn4)c3c2)ccc1OC(F)(F)F
InChIInChI=1S/C20H14F3N3O3/c1-12-9-13(3-5-16(12)28-20(21,22)23)14-4-6-17-15(10-14)19(26-29-17)27-11-18-24-7-2-8-25-18/h2-10H,11H2,1H3
InChIKeyYJYSCWRYOIWURT-UHFFFAOYSA-N
XLogP5.07
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The IUPAC name of 5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (CID 118161847) is 5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.
What is the SMILES notation for 5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The canonical SMILES for 5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is Cc1cc(-c2ccc3onc(OCc4ncccn4)c3c2)ccc1OC(F)(F)F.
What is the InChIKey of 5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The InChIKey is YJYSCWRYOIWURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3/c1-12-9-13(3-5-16(12)28-20(21,22)23)14-4-6-17-15(10-14)19(26-29-17)27-11-18-24-7-2-8-25-18/h2-10H,11H2,1H3.
What are the key properties of 5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole has a molecular weight of 401.34 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is sourced from PubChem (CID 118161847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).