(E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide

C17H21F3IN4O2- — CID 163940835

IUPAC(E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCCCCN(C[I-]n1cnc2cc(/C=C/C(=O)NO)ccc21)CC(F)(F)F
InChIInChI=1S/C17H21F3IN4O2/c1-2-3-8-24(10-17(18,19)20)11-21-25-12-22-14-9-13(4-6-15(14)25)5-7-16(26)23-27/h4-7,9,12,27H,2-3,8,10-11H2,1H3,(H,23,26)/q-1/b7-5+
InChIKeyVSAFQBLCGNNELX-FNORWQNLSA-N
MW497.28 g/mol
LogP0.03
Rot. Bonds9

About (E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 163940835) has the molecular formula C17H21F3IN4O2- and a molecular weight of 497.28 g/mol. Its IUPAC name is (E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID163940835
Molecular FormulaC17H21F3IN4O2-
Molecular Weight497.28 g/mol
Exact Mass497.07
IUPAC Name(E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCCCCN(C[I-]n1cnc2cc(/C=C/C(=O)NO)ccc21)CC(F)(F)F
InChIInChI=1S/C17H21F3IN4O2/c1-2-3-8-24(10-17(18,19)20)11-21-25-12-22-14-9-13(4-6-15(14)25)5-7-16(26)23-27/h4-7,9,12,27H,2-3,8,10-11H2,1H3,(H,23,26)/q-1/b7-5+
InChIKeyVSAFQBLCGNNELX-FNORWQNLSA-N
XLogP0.03
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.28
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 163940835) is (E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide is CCCCN(C[I-]n1cnc2cc(/C=C/C(=O)NO)ccc21)CC(F)(F)F.
What is the InChIKey of (E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is VSAFQBLCGNNELX-FNORWQNLSA-N. The full InChI is InChI=1S/C17H21F3IN4O2/c1-2-3-8-24(10-17(18,19)20)11-21-25-12-22-14-9-13(4-6-15(14)25)5-7-16(26)23-27/h4-7,9,12,27H,2-3,8,10-11H2,1H3,(H,23,26)/q-1/b7-5+.
What are the key properties of (E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 497.28 g/mol, XLogP of 0.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 163940835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).