4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide

C21H18F3N3O2 — CID 16762669

IUPAC4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
SMILESC=CCN1C(=O)C(NC(=O)c2ccc(C)cc2)(C(F)(F)F)N=C1c1ccccc1
InChIInChI=1S/C21H18F3N3O2/c1-3-13-27-17(15-7-5-4-6-8-15)25-20(19(27)29,21(22,23)24)26-18(28)16-11-9-14(2)10-12-16/h3-12H,1,13H2,2H3,(H,26,28)
InChIKeyJAWLGPNTMAOTRP-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.46
Rot. Bonds5

About 4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide

4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide (PubChem CID 16762669) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
PubChem CID16762669
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
SMILESC=CCN1C(=O)C(NC(=O)c2ccc(C)cc2)(C(F)(F)F)N=C1c1ccccc1
InChIInChI=1S/C21H18F3N3O2/c1-3-13-27-17(15-7-5-4-6-8-15)25-20(19(27)29,21(22,23)24)26-18(28)16-11-9-14(2)10-12-16/h3-12H,1,13H2,2H3,(H,26,28)
InChIKeyJAWLGPNTMAOTRP-UHFFFAOYSA-N
XLogP3.46
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide?
The IUPAC name of 4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide (CID 16762669) is 4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide?
The canonical SMILES for 4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide is C=CCN1C(=O)C(NC(=O)c2ccc(C)cc2)(C(F)(F)F)N=C1c1ccccc1.
What is the InChIKey of 4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide?
The InChIKey is JAWLGPNTMAOTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-3-13-27-17(15-7-5-4-6-8-15)25-20(19(27)29,21(22,23)24)26-18(28)16-11-9-14(2)10-12-16/h3-12H,1,13H2,2H3,(H,26,28).
What are the key properties of 4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide?
4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide has a molecular weight of 401.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide is sourced from PubChem (CID 16762669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).