2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

C27H22F3N3O3 — CID 46829719

IUPAC2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc4c(c3)CN(CC(=O)O)CC4)no2)cc1C(F)(F)F
InChIInChI=1S/C27H22F3N3O3/c1-16-4-2-3-5-21(16)22-9-8-19(13-23(22)27(28,29)30)26-31-25(32-36-26)18-7-6-17-10-11-33(15-24(34)35)14-20(17)12-18/h2-9,12-13H,10-11,14-15H2,1H3,(H,34,35)
InChIKeyXSEWIUDRNWBCRZ-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.84
Rot. Bonds5

About 2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (PubChem CID 46829719) has the molecular formula C27H22F3N3O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
PubChem CID46829719
Molecular FormulaC27H22F3N3O3
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC Name2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc4c(c3)CN(CC(=O)O)CC4)no2)cc1C(F)(F)F
InChIInChI=1S/C27H22F3N3O3/c1-16-4-2-3-5-21(16)22-9-8-19(13-23(22)27(28,29)30)26-31-25(32-36-26)18-7-6-17-10-11-33(15-24(34)35)14-20(17)12-18/h2-9,12-13H,10-11,14-15H2,1H3,(H,34,35)
InChIKeyXSEWIUDRNWBCRZ-UHFFFAOYSA-N
XLogP5.84
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (CID 46829719) is 2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is Cc1ccccc1-c1ccc(-c2nc(-c3ccc4c(c3)CN(CC(=O)O)CC4)no2)cc1C(F)(F)F.
What is the InChIKey of 2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The InChIKey is XSEWIUDRNWBCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3/c1-16-4-2-3-5-21(16)22-9-8-19(13-23(22)27(28,29)30)26-31-25(32-36-26)18-7-6-17-10-11-33(15-24(34)35)14-20(17)12-18/h2-9,12-13H,10-11,14-15H2,1H3,(H,34,35).
What are the key properties of 2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid has a molecular weight of 493.49 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 46829719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).