2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one

C24H18F3NO — CID 171782201

IUPAC2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2ccn1CCc1ccccc1
InChIInChI=1S/C24H18F3NO/c25-24(26,27)21-9-6-18(7-10-21)19-8-11-22-20(16-19)13-15-28(23(22)29)14-12-17-4-2-1-3-5-17/h1-11,13,15-16H,12,14H2
InChIKeyXSQXPKSXKDHEMO-UHFFFAOYSA-N
MW393.41 g/mol
LogP5.93
Rot. Bonds4

About 2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one

2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 171782201) has the molecular formula C24H18F3NO and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID171782201
Molecular FormulaC24H18F3NO
Molecular Weight393.41 g/mol
Exact Mass393.13
IUPAC Name2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2ccn1CCc1ccccc1
InChIInChI=1S/C24H18F3NO/c25-24(26,27)21-9-6-18(7-10-21)19-8-11-22-20(16-19)13-15-28(23(22)29)14-12-17-4-2-1-3-5-17/h1-11,13,15-16H,12,14H2
InChIKeyXSQXPKSXKDHEMO-UHFFFAOYSA-N
XLogP5.93
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Bunaftine
CID 36131
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
Naphthalen-2-yl(pyrrolidin-1-yl)methanone
CID 795353
6-(3-aminopropyl)benzo[h]isoquinolin-1(2H)-one
CID 44443516
N,2-Dimethyl-N-[3,5-bis(trifluoromethyl)benzyl]-1-oxo-4-(4-fluorophenyl)-1,2-dihydroisoquinoline-3-carboxamide
CID 9984665
N,N-Diethyl-4-(naphthalen-1-yl-piperidin-4-ylidene-methyl)-benzamide
CID 10620902
2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 71449487
N,N-dibenzyl-2,6-difluorobenzamide
CID 2321718
Naphthalen-1-yl(piperidin-1-yl)methanone
CID 229390
N-cyclohexyl-N-methyl-4-phenylbenzamide
CID 1226772
4-(2-Phenylethyl)piperazinyl 3-(trifluoromethyl)phenyl ketone
CID 1245665
Aziridine, 1-(2-naphthoyl)-
CID 44324

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 171782201) is 2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one is O=c1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2ccn1CCc1ccccc1.
What is the InChIKey of 2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is XSQXPKSXKDHEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO/c25-24(26,27)21-9-6-18(7-10-21)19-8-11-22-20(16-19)13-15-28(23(22)29)14-12-17-4-2-1-3-5-17/h1-11,13,15-16H,12,14H2.
What are the key properties of 2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 393.41 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 171782201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).