6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

C17H18F3N3O — CID 165379221

IUPAC6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(C(C)n3ccnc3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C17H18F3N3O/c1-10(2)23-8-14-13(16(23)24)6-12(7-15(14)17(18,19)20)11(3)22-5-4-21-9-22/h4-7,9-11H,8H2,1-3H3
InChIKeyFJMCJLGTPWPMKV-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.88
Rot. Bonds3

About 6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165379221) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is 6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165379221
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(C(C)n3ccnc3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C17H18F3N3O/c1-10(2)23-8-14-13(16(23)24)6-12(7-15(14)17(18,19)20)11(3)22-5-4-21-9-22/h4-7,9-11H,8H2,1-3H3
InChIKeyFJMCJLGTPWPMKV-UHFFFAOYSA-N
XLogP3.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378618
6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378939
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378724
6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379239
6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379188
1-[1-(3,5-dimethoxyphenyl)ethyl]imidazole
CID 54769240
6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379126
1-[1-(7-fluoro-9H-fluoren-2-yl)ethyl]imidazole
CID 44586865
2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one
CID 172605277
methanesulfonic acid;1-(1-phenylethyl)imidazole
CID 174969600
4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one
CID 68978296
ethane;methane;1-propan-2-ylimidazole
CID 159501500

Frequently Asked Questions

What is the IUPAC name of 6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165379221) is 6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)N1Cc2c(cc(C(C)n3ccnc3)cc2C(F)(F)F)C1=O.
What is the InChIKey of 6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is FJMCJLGTPWPMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-10(2)23-8-14-13(16(23)24)6-12(7-15(14)17(18,19)20)11(3)22-5-4-21-9-22/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 337.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165379221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).