3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

C27H22F3N3O3 — CID 11179414

IUPAC3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2cc(-c3nc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)no3)ccc2C1
InChIInChI=1S/C27H22F3N3O3/c28-27(29,30)23-15-19(8-9-22(23)17-4-2-1-3-5-17)25-31-26(36-32-25)20-6-7-21-16-33(13-11-24(34)35)12-10-18(21)14-20/h1-9,14-15H,10-13,16H2,(H,34,35)
InChIKeyHHQIHZFHNGEQNN-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.92
Rot. Bonds6

About 3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (PubChem CID 11179414) has the molecular formula C27H22F3N3O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
PubChem CID11179414
Molecular FormulaC27H22F3N3O3
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC Name3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2cc(-c3nc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)no3)ccc2C1
InChIInChI=1S/C27H22F3N3O3/c28-27(29,30)23-15-19(8-9-22(23)17-4-2-1-3-5-17)25-31-26(36-32-25)20-6-7-21-16-33(13-11-24(34)35)12-10-18(21)14-20/h1-9,14-15H,10-13,16H2,(H,34,35)
InChIKeyHHQIHZFHNGEQNN-UHFFFAOYSA-N
XLogP5.92
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid 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-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde
CID 89165480
3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 174690446
N,N-dimethyl-1-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 25110275
3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 90355979
3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 66795643
3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 90356469
3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25110232
3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
CID 126618757
2-[[4-[5-[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46931454
3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid
CID 141317851
[2-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 66678083
(2S)-2-[methyl-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56602379

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (CID 11179414) is 3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is O=C(O)CCN1CCc2cc(-c3nc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)no3)ccc2C1.
What is the InChIKey of 3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The InChIKey is HHQIHZFHNGEQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3/c28-27(29,30)23-15-19(8-9-22(23)17-4-2-1-3-5-17)25-31-26(36-32-25)20-6-7-21-16-33(13-11-24(34)35)12-10-18(21)14-20/h1-9,14-15H,10-13,16H2,(H,34,35).
What are the key properties of 3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid has a molecular weight of 493.49 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 11179414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).