N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol

C22H16F6N6O4 — CID 173245624

IUPACN'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESCOc1ccc(O)c(-c2nc(-c3ccc(C(F)(F)F)cn3)no2)c1.NC(=NO)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H10F3N3O3.C7H6F3N3O/c1-23-9-3-5-12(22)10(6-9)14-20-13(21-24-14)11-4-2-8(7-19-11)15(16,17)18;8-7(9,10)4-1-2-5(12-3-4)6(11)13-14/h2-7,22H,1H3;1-3,14H,(H2,11,13)
InChIKeyWFJQANAZTWBRNI-UHFFFAOYSA-N
MW542.40 g/mol
LogP4.73
Rot. Bonds4

About N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol

N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 173245624) has the molecular formula C22H16F6N6O4 and a molecular weight of 542.40 g/mol. Its IUPAC name is N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound NameN'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol
PubChem CID173245624
Molecular FormulaC22H16F6N6O4
Molecular Weight542.40 g/mol
Exact Mass542.11
IUPAC NameN'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESCOc1ccc(O)c(-c2nc(-c3ccc(C(F)(F)F)cn3)no2)c1.NC(=NO)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H10F3N3O3.C7H6F3N3O/c1-23-9-3-5-12(22)10(6-9)14-20-13(21-24-14)11-4-2-8(7-19-11)15(16,17)18;8-7(9,10)4-1-2-5(12-3-4)6(11)13-14/h2-7,22H,1H3;1-3,14H,(H2,11,13)
InChIKeyWFJQANAZTWBRNI-UHFFFAOYSA-N
XLogP4.73
TPSA152.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.40
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol (CID 173245624) is N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol is COc1ccc(O)c(-c2nc(-c3ccc(C(F)(F)F)cn3)no2)c1.NC(=NO)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is WFJQANAZTWBRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3.C7H6F3N3O/c1-23-9-3-5-12(22)10(6-9)14-20-13(21-24-14)11-4-2-8(7-19-11)15(16,17)18;8-7(9,10)4-1-2-5(12-3-4)6(11)13-14/h2-7,22H,1H3;1-3,14H,(H2,11,13).
What are the key properties of N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol?
N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 542.40 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 173245624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).