2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide

C21H13F5N4O — CID 71493106

IUPAC2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N\O)c1cc(C(F)(F)F)cc(-c2ccc3[nH]ncc3c2)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H13F5N4O/c22-14-4-11(5-15(23)8-14)19-16(10-1-2-18-12(3-10)9-28-29-18)6-13(21(24,25)26)7-17(19)20(27)30-31/h1-9,31H,(H2,27,30)(H,28,29)
InChIKeyWWKKAYNBVHLJGJ-UHFFFAOYSA-N
MW432.35 g/mol
LogP5.29
Rot. Bonds3

About 2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide

2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 71493106) has the molecular formula C21H13F5N4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID71493106
Molecular FormulaC21H13F5N4O
Molecular Weight432.35 g/mol
Exact Mass432.10
IUPAC Name2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N\O)c1cc(C(F)(F)F)cc(-c2ccc3[nH]ncc3c2)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H13F5N4O/c22-14-4-11(5-15(23)8-14)19-16(10-1-2-18-12(3-10)9-28-29-18)6-13(21(24,25)26)7-17(19)20(27)30-31/h1-9,31H,(H2,27,30)(H,28,29)
InChIKeyWWKKAYNBVHLJGJ-UHFFFAOYSA-N
XLogP5.29
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide (CID 71493106) is 2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide is N/C(=N\O)c1cc(C(F)(F)F)cc(-c2ccc3[nH]ncc3c2)c1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is WWKKAYNBVHLJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N4O/c22-14-4-11(5-15(23)8-14)19-16(10-1-2-18-12(3-10)9-28-29-18)6-13(21(24,25)26)7-17(19)20(27)30-31/h1-9,31H,(H2,27,30)(H,28,29).
What are the key properties of 2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide?
2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 432.35 g/mol, XLogP of 5.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-5-yl)-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 71493106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).