2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide

C40H23Cl2F10N3O4 — CID 158379416

IUPAC2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide
SMILESNC(=NO)c1cc(C(F)(F)F)cc(-c2ccc(O)cc2F)c1-c1cc(F)cc(Cl)c1.NC(=O)c1cc(C(F)(F)F)cc(-c2ccc(O)cc2F)c1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C20H12ClF5N2O2.C20H11ClF5NO2/c21-11-3-9(4-12(22)7-11)18-15(14-2-1-13(29)8-17(14)23)5-10(20(24,25)26)6-16(18)19(27)28-30;21-11-3-9(4-12(22)7-11)18-15(14-2-1-13(28)8-17(14)23)5-10(20(24,25)26)6-16(18)19(27)29/h1-8,29-30H,(H2,27,28);1-8,28H,(H2,27,29)
InChIKeyGVPHYWRXLZJSOF-UHFFFAOYSA-N
MW870.53 g/mol
LogP11.55
Rot. Bonds6

About 2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide

2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide (PubChem CID 158379416) has the molecular formula C40H23Cl2F10N3O4 and a molecular weight of 870.53 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide
PubChem CID158379416
Molecular FormulaC40H23Cl2F10N3O4
Molecular Weight870.53 g/mol
Exact Mass869.09
IUPAC Name2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide
SMILESNC(=NO)c1cc(C(F)(F)F)cc(-c2ccc(O)cc2F)c1-c1cc(F)cc(Cl)c1.NC(=O)c1cc(C(F)(F)F)cc(-c2ccc(O)cc2F)c1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C20H12ClF5N2O2.C20H11ClF5NO2/c21-11-3-9(4-12(22)7-11)18-15(14-2-1-13(29)8-17(14)23)5-10(20(24,25)26)6-16(18)19(27)28-30;21-11-3-9(4-12(22)7-11)18-15(14-2-1-13(28)8-17(14)23)5-10(20(24,25)26)6-16(18)19(27)29/h1-8,29-30H,(H2,27,28);1-8,28H,(H2,27,29)
InChIKeyGVPHYWRXLZJSOF-UHFFFAOYSA-N
XLogP11.55
TPSA142.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.53
LogP ≤ 511.55
H-Bond Donors ≤ 55
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-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide (CID 158379416) is 2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide is NC(=NO)c1cc(C(F)(F)F)cc(-c2ccc(O)cc2F)c1-c1cc(F)cc(Cl)c1.NC(=O)c1cc(C(F)(F)F)cc(-c2ccc(O)cc2F)c1-c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide?
The InChIKey is GVPHYWRXLZJSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF5N2O2.C20H11ClF5NO2/c21-11-3-9(4-12(22)7-11)18-15(14-2-1-13(29)8-17(14)23)5-10(20(24,25)26)6-16(18)19(27)28-30;21-11-3-9(4-12(22)7-11)18-15(14-2-1-13(28)8-17(14)23)5-10(20(24,25)26)6-16(18)19(27)29/h1-8,29-30H,(H2,27,28);1-8,28H,(H2,27,29).
What are the key properties of 2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide?
2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide has a molecular weight of 870.53 g/mol, XLogP of 11.55, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide;2-(3-chloro-5-fluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 158379416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).