N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide

C20H15F3N4O3 — CID 122514217

IUPACN-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide
SMILESO=C(/C=C/c1ccccc1NC(=O)c1nccn1-c1ccccc1C(F)(F)F)NO
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)14-6-2-4-8-16(14)27-12-11-24-18(27)19(29)25-15-7-3-1-5-13(15)9-10-17(28)26-30/h1-12,30H,(H,25,29)(H,26,28)/b10-9+
InChIKeyVLMQWIMNUKIUKI-MDZDMXLPSA-N
MW416.36 g/mol
LogP3.66
Rot. Bonds5

About N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide

N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide (PubChem CID 122514217) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide
PubChem CID122514217
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC NameN-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide
SMILESO=C(/C=C/c1ccccc1NC(=O)c1nccn1-c1ccccc1C(F)(F)F)NO
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)14-6-2-4-8-16(14)27-12-11-24-18(27)19(29)25-15-7-3-1-5-13(15)9-10-17(28)26-30/h1-12,30H,(H,25,29)(H,26,28)/b10-9+
InChIKeyVLMQWIMNUKIUKI-MDZDMXLPSA-N
XLogP3.66
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide
CID 122514095
N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(1H-imidazol-2-yl)benzamide
CID 122514275
N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
CID 122514418
N-propan-2-yl-1-[2-(trifluoromethyl)phenyl]imidazol-2-amine
CID 106556165
N-prop-2-enyl-1-[2-(trifluoromethyl)phenyl]imidazol-2-amine
CID 106556180
3-(2-ethoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 3562949
N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(1-methylpyrazol-4-yl)oxybenzamide
CID 122514183
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 11674929
N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 122513986
N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide
CID 122514304
N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(3-hydroxypropyl)benzamide
CID 122514143
4-benzoyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 610570

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide?
The IUPAC name of N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide (CID 122514217) is N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide.
What is the SMILES notation for N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide?
The canonical SMILES for N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide is O=C(/C=C/c1ccccc1NC(=O)c1nccn1-c1ccccc1C(F)(F)F)NO.
What is the InChIKey of N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide?
The InChIKey is VLMQWIMNUKIUKI-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c21-20(22,23)14-6-2-4-8-16(14)27-12-11-24-18(27)19(29)25-15-7-3-1-5-13(15)9-10-17(28)26-30/h1-12,30H,(H,25,29)(H,26,28)/b10-9+.
What are the key properties of N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide?
N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide has a molecular weight of 416.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1-[2-(trifluoromethyl)phenyl]imidazole-2-carboxamide is sourced from PubChem (CID 122514217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).