1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one

C23H25F3N4O — CID 158647808

IUPAC1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one
SMILESCc1ncc(-c2ccc3cnc(CC(=O)CN4CCC(C(F)(F)F)CC4)cc3c2)n1C
InChIInChI=1S/C23H25F3N4O/c1-15-27-13-22(29(15)2)16-3-4-17-12-28-20(10-18(17)9-16)11-21(31)14-30-7-5-19(6-8-30)23(24,25)26/h3-4,9-10,12-13,19H,5-8,11,14H2,1-2H3
InChIKeyIBEJUNDGVAOJLY-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.33
Rot. Bonds5

About 1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one

1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one (PubChem CID 158647808) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one
PubChem CID158647808
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one
SMILESCc1ncc(-c2ccc3cnc(CC(=O)CN4CCC(C(F)(F)F)CC4)cc3c2)n1C
InChIInChI=1S/C23H25F3N4O/c1-15-27-13-22(29(15)2)16-3-4-17-12-28-20(10-18(17)9-16)11-21(31)14-30-7-5-19(6-8-30)23(24,25)26/h3-4,9-10,12-13,19H,5-8,11,14H2,1-2H3
InChIKeyIBEJUNDGVAOJLY-UHFFFAOYSA-N
XLogP4.33
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one 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

methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate
CID 147776305
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]ethanone
CID 161079189
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone
CID 148586552
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone
CID 147669281
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-[(1-methylcyclopropyl)methyl]azetidin-3-yl]ethanone
CID 152873123
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone
CID 148784904
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)azetidin-3-yl]ethanone
CID 147459817
1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 157140304
1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158419194
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone
CID 161237811
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone
CID 152989375
1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one
CID 153087123

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one?
The IUPAC name of 1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one (CID 158647808) is 1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one.
What is the SMILES notation for 1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one?
The canonical SMILES for 1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one is Cc1ncc(-c2ccc3cnc(CC(=O)CN4CCC(C(F)(F)F)CC4)cc3c2)n1C.
What is the InChIKey of 1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one?
The InChIKey is IBEJUNDGVAOJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-15-27-13-22(29(15)2)16-3-4-17-12-28-20(10-18(17)9-16)11-21(31)14-30-7-5-19(6-8-30)23(24,25)26/h3-4,9-10,12-13,19H,5-8,11,14H2,1-2H3.
What are the key properties of 1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one?
1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one has a molecular weight of 430.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one is sourced from PubChem (CID 158647808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).