3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C16H10F3N3O3 — CID 172603221

IUPAC3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cccc(C3Cc4cc(C(F)(F)F)ccc4O3)n2)no1
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)9-4-5-12-8(6-9)7-13(24-12)10-2-1-3-11(20-10)14-21-15(23)25-22-14/h1-6,13H,7H2,(H,21,22,23)
InChIKeyWIPQNZAMXUOFIH-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.12
Rot. Bonds2

About 3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 172603221) has the molecular formula C16H10F3N3O3 and a molecular weight of 349.27 g/mol. Its IUPAC name is 3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID172603221
Molecular FormulaC16H10F3N3O3
Molecular Weight349.27 g/mol
Exact Mass349.07
IUPAC Name3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cccc(C3Cc4cc(C(F)(F)F)ccc4O3)n2)no1
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)9-4-5-12-8(6-9)7-13(24-12)10-2-1-3-11(20-10)14-21-15(23)25-22-14/h1-6,13H,7H2,(H,21,22,23)
InChIKeyWIPQNZAMXUOFIH-UHFFFAOYSA-N
XLogP3.12
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 172603221) is 3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2cccc(C3Cc4cc(C(F)(F)F)ccc4O3)n2)no1.
What is the InChIKey of 3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is WIPQNZAMXUOFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3/c17-16(18,19)9-4-5-12-8(6-9)7-13(24-12)10-2-1-3-11(20-10)14-21-15(23)25-22-14/h1-6,13H,7H2,(H,21,22,23).
What are the key properties of 3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 349.27 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 172603221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).