2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide

C20H15F4N3O3 — CID 89401334

IUPAC2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide
SMILESCOc1ncc(F)cc1-c1c(C(N)=NO)cc(C(F)(F)F)cc1-c1ccc(O)cc1
InChIInChI=1S/C20H15F4N3O3/c1-30-19-16(8-12(21)9-26-19)17-14(10-2-4-13(28)5-3-10)6-11(20(22,23)24)7-15(17)18(25)27-29/h2-9,28-29H,1H3,(H2,25,27)
InChIKeyCBZHVJBPWQMNTG-UHFFFAOYSA-N
MW421.35 g/mol
LogP4.38
Rot. Bonds4

About 2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide

2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 89401334) has the molecular formula C20H15F4N3O3 and a molecular weight of 421.35 g/mol. Its IUPAC name is 2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID89401334
Molecular FormulaC20H15F4N3O3
Molecular Weight421.35 g/mol
Exact Mass421.10
IUPAC Name2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide
SMILESCOc1ncc(F)cc1-c1c(C(N)=NO)cc(C(F)(F)F)cc1-c1ccc(O)cc1
InChIInChI=1S/C20H15F4N3O3/c1-30-19-16(8-12(21)9-26-19)17-14(10-2-4-13(28)5-3-10)6-11(20(22,23)24)7-15(17)18(25)27-29/h2-9,28-29H,1H3,(H2,25,27)
InChIKeyCBZHVJBPWQMNTG-UHFFFAOYSA-N
XLogP4.38
TPSA100.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide (CID 89401334) is 2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide is COc1ncc(F)cc1-c1c(C(N)=NO)cc(C(F)(F)F)cc1-c1ccc(O)cc1.
What is the InChIKey of 2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is CBZHVJBPWQMNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O3/c1-30-19-16(8-12(21)9-26-19)17-14(10-2-4-13(28)5-3-10)6-11(20(22,23)24)7-15(17)18(25)27-29/h2-9,28-29H,1H3,(H2,25,27).
What are the key properties of 2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide?
2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 421.35 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 89401334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).