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

C21H16F3N3O5 — CID 118161874

IUPAC3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCOc1cc(OC(F)(F)F)ccc1-c1ccc2onc(OCc3nnc(C4CC4)o3)c2c1
InChIInChI=1S/C21H16F3N3O5/c1-28-17-9-13(31-21(22,23)24)5-6-14(17)12-4-7-16-15(8-12)20(27-32-16)29-10-18-25-26-19(30-18)11-2-3-11/h4-9,11H,2-3,10H2,1H3
InChIKeySLAAGWWYSFCPIP-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.24
Rot. Bonds7

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

3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161874) has the molecular formula C21H16F3N3O5 and a molecular weight of 447.37 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161874
Molecular FormulaC21H16F3N3O5
Molecular Weight447.37 g/mol
Exact Mass447.10
IUPAC Name3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCOc1cc(OC(F)(F)F)ccc1-c1ccc2onc(OCc3nnc(C4CC4)o3)c2c1
InChIInChI=1S/C21H16F3N3O5/c1-28-17-9-13(31-21(22,23)24)5-6-14(17)12-4-7-16-15(8-12)20(27-32-16)29-10-18-25-26-19(30-18)11-2-3-11/h4-9,11H,2-3,10H2,1H3
InChIKeySLAAGWWYSFCPIP-UHFFFAOYSA-N
XLogP5.24
TPSA92.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-methoxy-5-[(Z)-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate
CID 23627071
(1Z)-N,2-dimethoxy-5-[(Z)-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methyl-benzimidoyl fluoride
CID 127044132
N,2-dimethoxy-5-[(Z)-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarboximidoyl fluoride
CID 153700289
3-[(5-Cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161842
3-[(5-Cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161855
3-[(5-Propan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161879
3-[(3-Methyl-1,2-oxazol-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161890
3-[(5-Cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161894
3-[(5-Cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-benzoxazole
CID 118161900
1-(Pyrrolidin-1-yl)-2-((5-(4-(trifluoromethoxy)phenyl)benzo[d]isoxazol-3-yl)oxy)ethan-1-one
CID 118161919
3-[(5-Cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161921
3-[(5-Methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161946

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161874) is 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is COc1cc(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-methoxy-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is SLAAGWWYSFCPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5/c1-28-17-9-13(31-21(22,23)24)5-6-14(17)12-4-7-16-15(8-12)20(27-32-16)29-10-18-25-26-19(30-18)11-2-3-11/h4-9,11H,2-3,10H2,1H3.
What are the key properties of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 447.37 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).