2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone

C26H19F3N4O — CID 159744166

IUPAC2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2cc(Cn3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1
InChIInChI=1S/C26H19F3N4O/c1-18-2-4-23(12-22(18)5-3-19-13-31-16-32-14-19)25(34)11-20-8-21(15-33-7-6-30-17-33)10-24(9-20)26(27,28)29/h2,4,6-10,12-14,16-17H,11,15H2,1H3
InChIKeyJWAHMHOJXHKPOX-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.87
Rot. Bonds5

About 2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone

2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone (PubChem CID 159744166) has the molecular formula C26H19F3N4O and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone
PubChem CID159744166
Molecular FormulaC26H19F3N4O
Molecular Weight460.46 g/mol
Exact Mass460.15
IUPAC Name2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2cc(Cn3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1
InChIInChI=1S/C26H19F3N4O/c1-18-2-4-23(12-22(18)5-3-19-13-31-16-32-14-19)25(34)11-20-8-21(15-33-7-6-30-17-33)10-24(9-20)26(27,28)29/h2,4,6-10,12-14,16-17H,11,15H2,1H3
InChIKeyJWAHMHOJXHKPOX-UHFFFAOYSA-N
XLogP4.87
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone
CID 148506872
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
4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoic acid
CID 10267830
N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide
CID 24873330
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 24871562
4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide
CID 155436438
2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone
CID 158569619
2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
CID 157144355
1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone
CID 147187709
4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 19078351
1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 158068740
1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 163627516

Frequently Asked Questions

What is the IUPAC name of 2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone?
The IUPAC name of 2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone (CID 159744166) is 2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone?
The canonical SMILES for 2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2cc(Cn3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1.
What is the InChIKey of 2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone?
The InChIKey is JWAHMHOJXHKPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O/c1-18-2-4-23(12-22(18)5-3-19-13-31-16-32-14-19)25(34)11-20-8-21(15-33-7-6-30-17-33)10-24(9-20)26(27,28)29/h2,4,6-10,12-14,16-17H,11,15H2,1H3.
What are the key properties of 2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone?
2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone has a molecular weight of 460.46 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone is sourced from PubChem (CID 159744166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).