5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol

C21H13F3N4O6 — CID 136628039

IUPAC5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
SMILESCOc1nc(-c2ccccc2)cc(C(F)(F)F)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H13F3N4O6/c1-33-20-16(12(21(22,23)24)9-13(25-20)10-5-3-2-4-6-10)18-26-19(34-27-18)11-7-14(28(31)32)17(30)15(29)8-11/h2-9,29-30H,1H3
InChIKeyHCXHWTVFAVPSKV-UHFFFAOYSA-N
MW474.35 g/mol
LogP4.81
Rot. Bonds5

About 5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol

5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol (PubChem CID 136628039) has the molecular formula C21H13F3N4O6 and a molecular weight of 474.35 g/mol. Its IUPAC name is 5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
PubChem CID136628039
Molecular FormulaC21H13F3N4O6
Molecular Weight474.35 g/mol
Exact Mass474.08
IUPAC Name5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
SMILESCOc1nc(-c2ccccc2)cc(C(F)(F)F)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H13F3N4O6/c1-33-20-16(12(21(22,23)24)9-13(25-20)10-5-3-2-4-6-10)18-26-19(34-27-18)11-7-14(28(31)32)17(30)15(29)8-11/h2-9,29-30H,1H3
InChIKeyHCXHWTVFAVPSKV-UHFFFAOYSA-N
XLogP4.81
TPSA144.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136627482
5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496865
5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 143797422
5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol
CID 68699356
5-[3-(3,4-difluoro-5-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496891
5-[3-(5-hydroxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142497013
3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide
CID 135894296
5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol
CID 67037045
5-[3-[3-(4-hydroxyphenyl)propyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496931
5-[3-[(3,4-dihydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496898
4-bromo-5-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzene-1,2,3-triol
CID 142496716
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole
CID 25256287

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol (CID 136628039) is 5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol is COc1nc(-c2ccccc2)cc(C(F)(F)F)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
The InChIKey is HCXHWTVFAVPSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O6/c1-33-20-16(12(21(22,23)24)9-13(25-20)10-5-3-2-4-6-10)18-26-19(34-27-18)11-7-14(28(31)32)17(30)15(29)8-11/h2-9,29-30H,1H3.
What are the key properties of 5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol has a molecular weight of 474.35 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 136628039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).