1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride

C16H13Cl3F2N4O3 — CID 157419948

IUPAC1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride
SMILESCl.NO.O=C(NO)c1ncn(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H9Cl2F2N3O2.ClH.H3NO/c17-9-2-1-3-12(13(9)20)23-7-21-14(16(24)22-25)15(23)8-4-5-11(19)10(18)6-8;;1-2/h1-7,25H,(H,22,24);1H;2H,1H2
InChIKeyBPHFDJWJOYIROM-UHFFFAOYSA-N
MW453.66 g/mol
LogP4.00
Rot. Bonds3

About 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride

1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride (PubChem CID 157419948) has the molecular formula C16H13Cl3F2N4O3 and a molecular weight of 453.66 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride
PubChem CID157419948
Molecular FormulaC16H13Cl3F2N4O3
Molecular Weight453.66 g/mol
Exact Mass452.00
IUPAC Name1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride
SMILESCl.NO.O=C(NO)c1ncn(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H9Cl2F2N3O2.ClH.H3NO/c17-9-2-1-3-12(13(9)20)23-7-21-14(16(24)22-25)15(23)8-4-5-11(19)10(18)6-8;;1-2/h1-7,25H,(H,22,24);1H;2H,1H2
InChIKeyBPHFDJWJOYIROM-UHFFFAOYSA-N
XLogP4.00
TPSA113.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.66
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride (CID 157419948) is 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride is Cl.NO.O=C(NO)c1ncn(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride?
The InChIKey is BPHFDJWJOYIROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F2N3O2.ClH.H3NO/c17-9-2-1-3-12(13(9)20)23-7-21-14(16(24)22-25)15(23)8-4-5-11(19)10(18)6-8;;1-2/h1-7,25H,(H,22,24);1H;2H,1H2.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride?
1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride has a molecular weight of 453.66 g/mol, XLogP of 4.00, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-N-hydroxyimidazole-4-carboxamide;hydroxylamine;hydrochloride is sourced from PubChem (CID 157419948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).