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

C22H23F3N2O — CID 25217764

IUPAC2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)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
InChIKeyIZGHSNVQGBODFP-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.47
Rot. Bonds4

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

2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 25217764) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID25217764
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)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
InChIKeyIZGHSNVQGBODFP-UHFFFAOYSA-N
XLogP4.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 25217764) is 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2CCN1CCN1CCCC1.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is IZGHSNVQGBODFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/c23-22(24,25)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-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 388.43 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25217764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).