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

C22H23F3N2O — CID 25217762

IUPAC2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3cccc(C(F)(F)F)c3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)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
InChIKeyYGDXRYIZHALWOY-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.47
Rot. Bonds4

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

2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 25217762) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID25217762
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3cccc(C(F)(F)F)c3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)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
InChIKeyYGDXRYIZHALWOY-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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Related Compounds

Naphthalenediimide
CID 157464
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
Naphthalen-2-yl(pyrrolidin-1-yl)methanone
CID 795353
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
Azonafide
CID 9948896
Teijin-lead_cmp_5
CID 44353447
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
N-ethyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216680
N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216683
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzonitrile
CID 25218017
N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25218397
2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25218401

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 25217762) is 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(-c3cccc(C(F)(F)F)c3)cc2CCN1CCN1CCCC1.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is YGDXRYIZHALWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/c23-22(24,25)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-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
2-(2-pyrrolidin-1-ylethyl)-6-[3-(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-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25217762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).