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

C21H16F3N3O3 — CID 118161898

IUPAC7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESCc1cc(-c2cc(C)c3onc(OCc4ncccn4)c3c2)ccc1OC(F)(F)F
InChIInChI=1S/C21H16F3N3O3/c1-12-8-14(4-5-17(12)29-21(22,23)24)15-9-13(2)19-16(10-15)20(27-30-19)28-11-18-25-6-3-7-26-18/h3-10H,11H2,1-2H3
InChIKeyQHUNUDVSPFTMBY-UHFFFAOYSA-N
MW415.37 g/mol
LogP5.38
Rot. Bonds5

About 7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (PubChem CID 118161898) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
PubChem CID118161898
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESCc1cc(-c2cc(C)c3onc(OCc4ncccn4)c3c2)ccc1OC(F)(F)F
InChIInChI=1S/C21H16F3N3O3/c1-12-8-14(4-5-17(12)29-21(22,23)24)15-9-13(2)19-16(10-15)20(27-30-19)28-11-18-25-6-3-7-26-18/h3-10H,11H2,1-2H3
InChIKeyQHUNUDVSPFTMBY-UHFFFAOYSA-N
XLogP5.38
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The IUPAC name of 7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (CID 118161898) is 7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.
What is the SMILES notation for 7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The canonical SMILES for 7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is Cc1cc(-c2cc(C)c3onc(OCc4ncccn4)c3c2)ccc1OC(F)(F)F.
What is the InChIKey of 7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The InChIKey is QHUNUDVSPFTMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-12-8-14(4-5-17(12)29-21(22,23)24)15-9-13(2)19-16(10-15)20(27-30-19)28-11-18-25-6-3-7-26-18/h3-10H,11H2,1-2H3.
What are the key properties of 7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole has a molecular weight of 415.37 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is sourced from PubChem (CID 118161898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).