2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid

C26H28F4N2O3 — CID 123263913

About 2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid

2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid (PubChem CID 123263913) has the molecular formula C26H28F4N2O3 and a molecular weight of 492.51 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
• PubChem CID: 123263913
• Molecular Formula: C26H28F4N2O3
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.20
• IUPAC Name: 2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
• SMILES: CC1CCCN1CCc1ccc(-c2ccc3c(c2)CCN(C(=O)C(F)(F)C(F)(F)C(=O)O)C3)cc1
• InChI: InChI=1S/C26H28F4N2O3/c1-17-3-2-12-31(17)13-10-18-4-6-19(7-5-18)20-8-9-22-16-32(14-11-21(22)15-20)23(33)25(27,28)26(29,30)24(34)35/h4-9,15,17H,2-3,10-14,16H2,1H3,(H,34,35)
• InChIKey: VVGHVHDKDZKSTD-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid?

The IUPAC name of 2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid (CID 123263913) is 2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid is CC1CCCN1CCc1ccc(-c2ccc3c(c2)CCN(C(=O)C(F)(F)C(F)(F)C(=O)O)C3)cc1.

What is the InChIKey of 2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid?

The InChIKey is VVGHVHDKDZKSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N2O3/c1-17-3-2-12-31(17)13-10-18-4-6-19(7-5-18)20-8-9-22-16-32(14-11-21(22)15-20)23(33)25(27,28)26(29,30)24(34)35/h4-9,15,17H,2-3,10-14,16H2,1H3,(H,34,35).

What are the key properties of 2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid?

2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid has a molecular weight of 492.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 123263913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).