2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid

C33H37F4N3O2 — CID 126589822

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid (PubChem CID 126589822) has the molecular formula C33H37F4N3O2 and a molecular weight of 583.67 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
• PubChem CID: 126589822
• Molecular Formula: C33H37F4N3O2
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.28
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
• SMILES: Cc1nc(C)c(-c2ccc3c(c2)CCN(Cc2cc(F)cc(C(F)(F)F)c2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C33H37F4N3O2/c1-20-28(17-29(41)42)31(40-11-8-32(3,4)9-12-40)30(21(2)38-20)24-5-6-25-19-39(10-7-23(25)15-24)18-22-13-26(33(35,36)37)16-27(34)14-22/h5-6,13-16H,7-12,17-19H2,1-4H3,(H,41,42)
• InChIKey: WWPKDRBUQYBMSM-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid (CID 126589822) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid is Cc1nc(C)c(-c2ccc3c(c2)CCN(Cc2cc(F)cc(C(F)(F)F)c2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O.

What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?

The InChIKey is WWPKDRBUQYBMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F4N3O2/c1-20-28(17-29(41)42)31(40-11-8-32(3,4)9-12-40)30(21(2)38-20)24-5-6-25-19-39(10-7-23(25)15-24)18-22-13-26(33(35,36)37)16-27(34)14-22/h5-6,13-16H,7-12,17-19H2,1-4H3,(H,41,42).

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid has a molecular weight of 583.67 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 126589822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).