[5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide

C18H9F3N4O3 — CID 86640048

IUPAC[5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide
SMILESN#CNc1nnc(-c2ccc3occ(-c4cccc(OC(F)(F)F)c4)c3c2)o1
InChIInChI=1S/C18H9F3N4O3/c19-18(20,21)28-12-3-1-2-10(6-12)14-8-26-15-5-4-11(7-13(14)15)16-24-25-17(27-16)23-9-22/h1-8H,(H,23,25)
InChIKeyGRVVEIIGRSYAFB-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.94
Rot. Bonds4

About [5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide

[5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide (PubChem CID 86640048) has the molecular formula C18H9F3N4O3 and a molecular weight of 386.29 g/mol. Its IUPAC name is [5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide.

Molecular Properties

Compound Name[5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide
PubChem CID86640048
Molecular FormulaC18H9F3N4O3
Molecular Weight386.29 g/mol
Exact Mass386.06
IUPAC Name[5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide
SMILESN#CNc1nnc(-c2ccc3occ(-c4cccc(OC(F)(F)F)c4)c3c2)o1
InChIInChI=1S/C18H9F3N4O3/c19-18(20,21)28-12-3-1-2-10(6-12)14-8-26-15-5-4-11(7-13(14)15)16-24-25-17(27-16)23-9-22/h1-8H,(H,23,25)
InChIKeyGRVVEIIGRSYAFB-UHFFFAOYSA-N
XLogP4.94
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide?
The IUPAC name of [5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide (CID 86640048) is [5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide.
What is the SMILES notation for [5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide?
The canonical SMILES for [5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide is N#CNc1nnc(-c2ccc3occ(-c4cccc(OC(F)(F)F)c4)c3c2)o1.
What is the InChIKey of [5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide?
The InChIKey is GRVVEIIGRSYAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N4O3/c19-18(20,21)28-12-3-1-2-10(6-12)14-8-26-15-5-4-11(7-13(14)15)16-24-25-17(27-16)23-9-22/h1-8H,(H,23,25).
What are the key properties of [5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide?
[5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide has a molecular weight of 386.29 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide is sourced from PubChem (CID 86640048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).