5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole

C28H26F3N5O3S — CID 59158895

About 5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole

5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole (PubChem CID 59158895) has the molecular formula C28H26F3N5O3S and a molecular weight of 569.61 g/mol. Its IUPAC name is 5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole
• PubChem CID: 59158895
• Molecular Formula: C28H26F3N5O3S
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.17
• IUPAC Name: 5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole
• SMILES: CS(=O)(=O)N1CCc2cc(-c3nc(Cc4ccc5c(c4)CCN(c4ccc(C(F)(F)F)cn4)C5)no3)ccc2C1
• InChI: InChI=1S/C28H26F3N5O3S/c1-40(37,38)36-11-9-20-14-21(4-5-23(20)17-36)27-33-25(34-39-27)13-18-2-3-22-16-35(10-8-19(22)12-18)26-7-6-24(15-32-26)28(29,30)31/h2-7,12,14-15H,8-11,13,16-17H2,1H3
• InChIKey: VPRDCWGFOMISHX-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 92.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole?

The IUPAC name of 5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole (CID 59158895) is 5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole is CS(=O)(=O)N1CCc2cc(-c3nc(Cc4ccc5c(c4)CCN(c4ccc(C(F)(F)F)cn4)C5)no3)ccc2C1.

What is the InChIKey of 5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole?

The InChIKey is VPRDCWGFOMISHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3S/c1-40(37,38)36-11-9-20-14-21(4-5-23(20)17-36)27-33-25(34-39-27)13-18-2-3-22-16-35(10-8-19(22)12-18)26-7-6-24(15-32-26)28(29,30)31/h2-7,12,14-15H,8-11,13,16-17H2,1H3.

What are the key properties of 5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole?

5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 569.61 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 59158895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).