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

C19H13F3N4O6 — CID 10671245

IUPAC2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESO=c1[nH]c(=O)n(Cc2cccc(OCc3noc(-c4ccc(OC(F)(F)F)cc4)n3)c2)o1
InChIInChI=1S/C19H13F3N4O6/c20-19(21,22)30-13-6-4-12(5-7-13)16-23-15(25-31-16)10-29-14-3-1-2-11(8-14)9-26-17(27)24-18(28)32-26/h1-8H,9-10H2,(H,24,27,28)
InChIKeyDCELJJZLGHENMM-UHFFFAOYSA-N
MW450.33 g/mol
LogP2.71
Rot. Bonds7

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

2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 10671245) has the molecular formula C19H13F3N4O6 and a molecular weight of 450.33 g/mol. Its IUPAC name is 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
PubChem CID10671245
Molecular FormulaC19H13F3N4O6
Molecular Weight450.33 g/mol
Exact Mass450.08
IUPAC Name2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESO=c1[nH]c(=O)n(Cc2cccc(OCc3noc(-c4ccc(OC(F)(F)F)cc4)n3)c2)o1
InChIInChI=1S/C19H13F3N4O6/c20-19(21,22)30-13-6-4-12(5-7-13)16-23-15(25-31-16)10-29-14-3-1-2-11(8-14)9-26-17(27)24-18(28)32-26/h1-8H,9-10H2,(H,24,27,28)
InChIKeyDCELJJZLGHENMM-UHFFFAOYSA-N
XLogP2.71
TPSA125.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The IUPAC name of 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (CID 10671245) is 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.
What is the SMILES notation for 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The canonical SMILES for 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is O=c1[nH]c(=O)n(Cc2cccc(OCc3noc(-c4ccc(OC(F)(F)F)cc4)n3)c2)o1.
What is the InChIKey of 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The InChIKey is DCELJJZLGHENMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O6/c20-19(21,22)30-13-6-4-12(5-7-13)16-23-15(25-31-16)10-29-14-3-1-2-11(8-14)9-26-17(27)24-18(28)32-26/h1-8H,9-10H2,(H,24,27,28).
What are the key properties of 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 450.33 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 10671245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).