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

C20H14F3N3O4 — CID 118161894

IUPAC3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(OCc4nnc(C5CC5)o4)c3c2)cc1
InChIInChI=1S/C20H14F3N3O4/c21-20(22,23)29-14-6-3-11(4-7-14)13-5-8-16-15(9-13)19(26-30-16)27-10-17-24-25-18(28-17)12-1-2-12/h3-9,12H,1-2,10H2
InChIKeyAVBPBQITLMQKOA-UHFFFAOYSA-N
MW417.34 g/mol
LogP5.23
Rot. Bonds6

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

3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161894) has the molecular formula C20H14F3N3O4 and a molecular weight of 417.34 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161894
Molecular FormulaC20H14F3N3O4
Molecular Weight417.34 g/mol
Exact Mass417.09
IUPAC Name3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(OCc4nnc(C5CC5)o4)c3c2)cc1
InChIInChI=1S/C20H14F3N3O4/c21-20(22,23)29-14-6-3-11(4-7-14)13-5-8-16-15(9-13)19(26-30-16)27-10-17-24-25-18(28-17)12-1-2-12/h3-9,12H,1-2,10H2
InChIKeyAVBPBQITLMQKOA-UHFFFAOYSA-N
XLogP5.23
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 55.23
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-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161894) is 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4nnc(C5CC5)o4)c3c2)cc1.
What is the InChIKey of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is AVBPBQITLMQKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O4/c21-20(22,23)29-14-6-3-11(4-7-14)13-5-8-16-15(9-13)19(26-30-16)27-10-17-24-25-18(28-17)12-1-2-12/h3-9,12H,1-2,10H2.
What are the key properties of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 417.34 g/mol, XLogP of 5.23, 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-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).