3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C20H13F4N3O4 — CID 118161855

IUPAC3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFc1cc(OC(F)(F)F)ccc1-c1ccc2onc(OCc3nnc(C4CC4)o3)c2c1
InChIInChI=1S/C20H13F4N3O4/c21-15-8-12(30-20(22,23)24)4-5-13(15)11-3-6-16-14(7-11)19(27-31-16)28-9-17-25-26-18(29-17)10-1-2-10/h3-8,10H,1-2,9H2
InChIKeyPKLHOYKKNQTILD-UHFFFAOYSA-N
MW435.33 g/mol
LogP5.37
Rot. Bonds6

About 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161855) has the molecular formula C20H13F4N3O4 and a molecular weight of 435.33 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161855
Molecular FormulaC20H13F4N3O4
Molecular Weight435.33 g/mol
Exact Mass435.08
IUPAC Name3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFc1cc(OC(F)(F)F)ccc1-c1ccc2onc(OCc3nnc(C4CC4)o3)c2c1
InChIInChI=1S/C20H13F4N3O4/c21-15-8-12(30-20(22,23)24)4-5-13(15)11-3-6-16-14(7-11)19(27-31-16)28-9-17-25-26-18(29-17)10-1-2-10/h3-8,10H,1-2,9H2
InChIKeyPKLHOYKKNQTILD-UHFFFAOYSA-N
XLogP5.37
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161855) is 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is Fc1cc(OC(F)(F)F)ccc1-c1ccc2onc(OCc3nnc(C4CC4)o3)c2c1.
What is the InChIKey of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is PKLHOYKKNQTILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O4/c21-15-8-12(30-20(22,23)24)4-5-13(15)11-3-6-16-14(7-11)19(27-31-16)28-9-17-25-26-18(29-17)10-1-2-10/h3-8,10H,1-2,9H2.
What are the key properties of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 435.33 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).