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

C22H23F3N2O2 — CID 25217637

IUPAC2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3cccc(OC(F)(F)F)c3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)29-19-5-3-4-16(15-19)17-6-7-20-18(14-17)8-11-27(21(20)28)13-12-26-9-1-2-10-26/h3-7,14-15H,1-2,8-13H2
InChIKeyYFURTEYAEPSLFX-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.35
Rot. Bonds5

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

2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 25217637) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID25217637
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3cccc(OC(F)(F)F)c3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)29-19-5-3-4-16(15-19)17-6-7-20-18(14-17)8-11-27(21(20)28)13-12-26-9-1-2-10-26/h3-7,14-15H,1-2,8-13H2
InChIKeyYFURTEYAEPSLFX-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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one (CID 25217637) is 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(-c3cccc(OC(F)(F)F)c3)cc2CCN1CCN1CCCC1.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is YFURTEYAEPSLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c23-22(24,25)29-19-5-3-4-16(15-19)17-6-7-20-18(14-17)8-11-27(21(20)28)13-12-26-9-1-2-10-26/h3-7,14-15H,1-2,8-13H2.
What are the key properties of 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one?
2-(2-pyrrolidin-1-ylethyl)-6-[3-(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-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25217637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).