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

C21H16F3N3O4 — CID 118161842

IUPAC3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1cc(OC(F)(F)F)ccc1-c1ccc2onc(OCc3nnc(C4CC4)o3)c2c1
InChIInChI=1S/C21H16F3N3O4/c1-11-8-14(30-21(22,23)24)5-6-15(11)13-4-7-17-16(9-13)20(27-31-17)28-10-18-25-26-19(29-18)12-2-3-12/h4-9,12H,2-3,10H2,1H3
InChIKeyPUVNNAHCERPNEP-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.54
Rot. Bonds6

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

3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161842) has the molecular formula C21H16F3N3O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161842
Molecular FormulaC21H16F3N3O4
Molecular Weight431.37 g/mol
Exact Mass431.11
IUPAC Name3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1cc(OC(F)(F)F)ccc1-c1ccc2onc(OCc3nnc(C4CC4)o3)c2c1
InChIInChI=1S/C21H16F3N3O4/c1-11-8-14(30-21(22,23)24)5-6-15(11)13-4-7-17-16(9-13)20(27-31-17)28-10-18-25-26-19(29-18)12-2-3-12/h4-9,12H,2-3,10H2,1H3
InChIKeyPUVNNAHCERPNEP-UHFFFAOYSA-N
XLogP5.54
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.54
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-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161842) is 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is Cc1cc(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-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is PUVNNAHCERPNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4/c1-11-8-14(30-21(22,23)24)5-6-15(11)13-4-7-17-16(9-13)20(27-31-17)28-10-18-25-26-19(29-18)12-2-3-12/h4-9,12H,2-3,10H2,1H3.
What are the key properties of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 431.37 g/mol, XLogP of 5.54, 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-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).