3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone

C20H15F3N2O2 — CID 84558081

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(-c2ccc(C(F)(F)F)cc2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C20H15F3N2O2/c21-20(22,23)16-7-5-14(6-8-16)18-24-17(12-27-18)19(26)25-10-9-13-3-1-2-4-15(13)11-25/h1-8,12H,9-11H2
InChIKeyZJFXVFUTYLCOFE-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.56
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone (PubChem CID 84558081) has the molecular formula C20H15F3N2O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone
PubChem CID84558081
Molecular FormulaC20H15F3N2O2
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(-c2ccc(C(F)(F)F)cc2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C20H15F3N2O2/c21-20(22,23)16-7-5-14(6-8-16)18-24-17(12-27-18)19(26)25-10-9-13-3-1-2-4-15(13)11-25/h1-8,12H,9-11H2
InChIKeyZJFXVFUTYLCOFE-UHFFFAOYSA-N
XLogP4.56
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
CID 84558132
3,4-dihydro-1H-isoquinolin-2-yl(1,2-oxazol-5-yl)methanone;trifluoromethylbenzene
CID 143814596
3,4-dihydro-1H-isoquinolin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1219631
N-cyclododecyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 84557279
(3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949165
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanone
CID 27659602
N-ethyl-N-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 84553366
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid
CID 117218050
[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109096664
3-fluoro-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258590
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 110347682

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone (CID 84558081) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone is O=C(c1coc(-c2ccc(C(F)(F)F)cc2)n1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is ZJFXVFUTYLCOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2/c21-20(22,23)16-7-5-14(6-8-16)18-24-17(12-27-18)19(26)25-10-9-13-3-1-2-4-15(13)11-25/h1-8,12H,9-11H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 372.35 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 84558081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).