2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one

C22H23F3N2O2 — CID 25217638

IUPAC2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)29-19-6-3-16(4-7-19)17-5-8-20-18(15-17)9-12-27(21(20)28)14-13-26-10-1-2-11-26/h3-8,15H,1-2,9-14H2
InChIKeyUZARNTGJNZJLMB-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.35
Rot. Bonds5

About 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one

2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 25217638) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID25217638
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)29-19-6-3-16(4-7-19)17-5-8-20-18(15-17)9-12-27(21(20)28)14-13-26-10-1-2-11-26/h3-8,15H,1-2,9-14H2
InChIKeyUZARNTGJNZJLMB-UHFFFAOYSA-N
XLogP4.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one (CID 25217638) is 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2CCN1CCN1CCCC1.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is UZARNTGJNZJLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c23-22(24,25)29-19-6-3-16(4-7-19)17-5-8-20-18(15-17)9-12-27(21(20)28)14-13-26-10-1-2-11-26/h3-8,15H,1-2,9-14H2.
What are the key properties of 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one?
2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 404.43 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25217638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).