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

C26H27F3N4O3 — CID 46829701

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

2-[7-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (PubChem CID 46829701) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[7-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
• PubChem CID: 46829701
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: 2-[7-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
• SMILES: CC1CCCCN1c1ccc(-c2nc(-c3ccc4c(c3)CN(CC(=O)O)CC4)no2)cc1C(F)(F)F
• InChI: InChI=1S/C26H27F3N4O3/c1-16-4-2-3-10-33(16)22-8-7-19(13-21(22)26(27,28)29)25-30-24(31-36-25)18-6-5-17-9-11-32(15-23(34)35)14-20(17)12-18/h5-8,12-13,16H,2-4,9-11,14-15H2,1H3,(H,34,35)
• InChIKey: RXXGDFABSRPZNI-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-[4-(2-methylpiperidin-1-yl)-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-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (CID 46829701) is 2-[7-[5-[4-(2-methylpiperidin-1-yl)-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-methylpiperidin-1-yl)-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-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is CC1CCCCN1c1ccc(-c2nc(-c3ccc4c(c3)CN(CC(=O)O)CC4)no2)cc1C(F)(F)F.

What is the InChIKey of 2-[7-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?

The InChIKey is RXXGDFABSRPZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-16-4-2-3-10-33(16)22-8-7-19(13-21(22)26(27,28)29)25-30-24(31-36-25)18-6-5-17-9-11-32(15-23(34)35)14-20(17)12-18/h5-8,12-13,16H,2-4,9-11,14-15H2,1H3,(H,34,35).

What are the key properties of 2-[7-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?

2-[7-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid has a molecular weight of 500.52 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 46829701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).