1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone

C20H17F3N2O4 — CID 95783906

IUPAC1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1O[C@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C20H17F3N2O4/c1-11(26)13-7-8-16(17(10-13)27-3)28-12(2)19-24-18(25-29-19)14-5-4-6-15(9-14)20(21,22)23/h4-10,12H,1-3H3/t12-/m1/s1
InChIKeyNATIGDWSCLOAFT-GFCCVEGCSA-N
MW406.36 g/mol
LogP5.11
Rot. Bonds6

About 1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone

1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone (PubChem CID 95783906) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone
PubChem CID95783906
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1O[C@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C20H17F3N2O4/c1-11(26)13-7-8-16(17(10-13)27-3)28-12(2)19-24-18(25-29-19)14-5-4-6-15(9-14)20(21,22)23/h4-10,12H,1-3H3/t12-/m1/s1
InChIKeyNATIGDWSCLOAFT-GFCCVEGCSA-N
XLogP5.11
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone (CID 95783906) is 1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone is COc1cc(C(C)=O)ccc1O[C@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone?
The InChIKey is NATIGDWSCLOAFT-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-11(26)13-7-8-16(17(10-13)27-3)28-12(2)19-24-18(25-29-19)14-5-4-6-15(9-14)20(21,22)23/h4-10,12H,1-3H3/t12-/m1/s1.
What are the key properties of 1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone?
1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone has a molecular weight of 406.36 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 95783906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).