2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one

C17H11F3N4O3 — CID 139331842

IUPAC2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3noc(C(F)(F)F)n3)ccc2CN1Cc1cncc(O)c1
InChIInChI=1S/C17H11F3N4O3/c18-17(19,20)16-22-14(23-27-16)10-1-2-11-8-24(15(26)13(11)4-10)7-9-3-12(25)6-21-5-9/h1-6,25H,7-8H2
InChIKeyIPBXZNSUJXMWOW-UHFFFAOYSA-N
MW376.29 g/mol
LogP3.01
Rot. Bonds3

About 2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one

2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one (PubChem CID 139331842) has the molecular formula C17H11F3N4O3 and a molecular weight of 376.29 g/mol. Its IUPAC name is 2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
PubChem CID139331842
Molecular FormulaC17H11F3N4O3
Molecular Weight376.29 g/mol
Exact Mass376.08
IUPAC Name2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3noc(C(F)(F)F)n3)ccc2CN1Cc1cncc(O)c1
InChIInChI=1S/C17H11F3N4O3/c18-17(19,20)16-22-14(23-27-16)10-1-2-11-8-24(15(26)13(11)4-10)7-9-3-12(25)6-21-5-9/h1-6,25H,7-8H2
InChIKeyIPBXZNSUJXMWOW-UHFFFAOYSA-N
XLogP3.01
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one (CID 139331842) is 2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one is O=C1c2cc(-c3noc(C(F)(F)F)n3)ccc2CN1Cc1cncc(O)c1.
What is the InChIKey of 2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The InChIKey is IPBXZNSUJXMWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O3/c18-17(19,20)16-22-14(23-27-16)10-1-2-11-8-24(15(26)13(11)4-10)7-9-3-12(25)6-21-5-9/h1-6,25H,7-8H2.
What are the key properties of 2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one has a molecular weight of 376.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-3-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 139331842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).