(E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide

C20H15F3N4O — CID 68681675

IUPAC(E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide
SMILESN#CCCNC(=O)/C=C/c1cc(C(F)(F)F)cc2ncn(-c3ccccc3)c12
InChIInChI=1S/C20H15F3N4O/c21-20(22,23)15-11-14(7-8-18(28)25-10-4-9-24)19-17(12-15)26-13-27(19)16-5-2-1-3-6-16/h1-3,5-8,11-13H,4,10H2,(H,25,28)/b8-7+
InChIKeyPUGMLKNWDYEBED-BQYQJAHWSA-N
MW384.36 g/mol
LogP4.09
Rot. Bonds5

About (E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide

(E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide (PubChem CID 68681675) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is (E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide
PubChem CID68681675
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name(E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide
SMILESN#CCCNC(=O)/C=C/c1cc(C(F)(F)F)cc2ncn(-c3ccccc3)c12
InChIInChI=1S/C20H15F3N4O/c21-20(22,23)15-11-14(7-8-18(28)25-10-4-9-24)19-17(12-15)26-13-27(19)16-5-2-1-3-6-16/h1-3,5-8,11-13H,4,10H2,(H,25,28)/b8-7+
InChIKeyPUGMLKNWDYEBED-BQYQJAHWSA-N
XLogP4.09
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-{[(1S)-1-[4-(1H-1,3-benzodiazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino}-N-(cyanomethyl)-4-methylpentanamide
CID 23648307
4-(1-phenyl-1H-1,3-benzodiazol-5-yl)-1-[3-(piperidin-1-yl)propyl]-1,2-dihydropyridin-2-one
CID 5329407
5-(1-phenyl-1H-1,3-benzodiazol-5-yl)-1-[3-(piperidin-1-yl)propyl]-1,2-dihydropyridin-2-one
CID 5329408
4-(1-phenyl-1H-1,3-benzodiazol-5-yl)-1-[2-(piperidin-1-yl)ethyl]-1,2-dihydropyridin-2-one
CID 5329409
5-(1-phenyl-1H-1,3-benzodiazol-5-yl)-1-[2-(piperidin-1-yl)ethyl]-1,2-dihydropyridin-2-one
CID 5329410
3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 24971307
3-(dimethylamino)-N-[(E)-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethenyl]benzamide
CID 2322903
1-(3,5-dimethylphenyl)-N-propyl-1H-benzimidazole-5-carboxamide
CID 3662061
N-[3-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]propyl]acetamide
CID 4753644
(E)-N-(1-ethylbenzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 6223750
Irak4-IN-16
CID 10227557
N-(3-(1-(3-(1-(3-(trifluoromethyl)benzyl)-1H-benzo[d]imidazol-2-ylamino)propyl)piperidin-4-yl)phenyl)acetamide
CID 11526824

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide (CID 68681675) is (E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide is N#CCCNC(=O)/C=C/c1cc(C(F)(F)F)cc2ncn(-c3ccccc3)c12.
What is the InChIKey of (E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide?
The InChIKey is PUGMLKNWDYEBED-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H15F3N4O/c21-20(22,23)15-11-14(7-8-18(28)25-10-4-9-24)19-17(12-15)26-13-27(19)16-5-2-1-3-6-16/h1-3,5-8,11-13H,4,10H2,(H,25,28)/b8-7+.
What are the key properties of (E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide?
(E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide has a molecular weight of 384.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide is sourced from PubChem (CID 68681675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).