1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

C21H15F3N2O — CID 159546657

IUPAC1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
SMILESC#Cc1cccc(C(=O)Cc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H15F3N2O/c1-3-15-5-4-6-17(7-15)20(27)10-16-8-18(21(22,23)24)11-19(9-16)26-12-14(2)25-13-26/h1,4-9,11-13H,10H2,2H3
InChIKeyNCSXMQCWIFBFQR-UHFFFAOYSA-N
MW368.36 g/mol
LogP4.61
Rot. Bonds4

About 1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 159546657) has the molecular formula C21H15F3N2O and a molecular weight of 368.36 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID159546657
Molecular FormulaC21H15F3N2O
Molecular Weight368.36 g/mol
Exact Mass368.11
IUPAC Name1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
SMILESC#Cc1cccc(C(=O)Cc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H15F3N2O/c1-3-15-5-4-6-17(7-15)20(27)10-16-8-18(21(22,23)24)11-19(9-16)26-12-14(2)25-13-26/h1,4-9,11-13H,10H2,2H3
InChIKeyNCSXMQCWIFBFQR-UHFFFAOYSA-N
XLogP4.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
CID 157187178
1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 158693587
1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole
CID 67891313
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 59154232
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 161134962
N-hydroxy-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 122698167
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 177380087
2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone
CID 163564699
N-[5-[3-[3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 161144762
3-(4-methylimidazol-1-yl)benzoic acid
CID 82512349
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone
CID 157295677

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 159546657) is 1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is C#Cc1cccc(C(=O)Cc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NCSXMQCWIFBFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O/c1-3-15-5-4-6-17(7-15)20(27)10-16-8-18(21(22,23)24)11-19(9-16)26-12-14(2)25-13-26/h1,4-9,11-13H,10H2,2H3.
What are the key properties of 1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 368.36 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159546657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).