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

C20H16F3N3O4 — CID 118161879

IUPAC3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCC(C)c1nnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)o1
InChIInChI=1S/C20H16F3N3O4/c1-11(2)18-25-24-17(28-18)10-27-19-15-9-13(5-8-16(15)30-26-19)12-3-6-14(7-4-12)29-20(21,22)23/h3-9,11H,10H2,1-2H3
InChIKeyGTCGYJGJPNSCOV-UHFFFAOYSA-N
MW419.36 g/mol
LogP5.48
Rot. Bonds6

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

3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161879) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is 3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161879
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCC(C)c1nnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)o1
InChIInChI=1S/C20H16F3N3O4/c1-11(2)18-25-24-17(28-18)10-27-19-15-9-13(5-8-16(15)30-26-19)12-3-6-14(7-4-12)29-20(21,22)23/h3-9,11H,10H2,1-2H3
InChIKeyGTCGYJGJPNSCOV-UHFFFAOYSA-N
XLogP5.48
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161879) is 3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is CC(C)c1nnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)o1.
What is the InChIKey of 3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is GTCGYJGJPNSCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-11(2)18-25-24-17(28-18)10-27-19-15-9-13(5-8-16(15)30-26-19)12-3-6-14(7-4-12)29-20(21,22)23/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 419.36 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).