2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one

C24H28F3N3O2 — CID 162663239

IUPAC2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2C1=O
InChIInChI=1S/C24H28F3N3O2/c1-28-10-8-18-6-7-21(17-22(18)23(28)31)32-15-3-9-29-11-13-30(14-12-29)20-5-2-4-19(16-20)24(25,26)27/h2,4-7,16-17H,3,8-15H2,1H3
InChIKeyOHRZGEKCBGRRIB-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.92
Rot. Bonds6

About 2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one

2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 162663239) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID162663239
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2C1=O
InChIInChI=1S/C24H28F3N3O2/c1-28-10-8-18-6-7-21(17-22(18)23(28)31)32-15-3-9-29-11-13-30(14-12-29)20-5-2-4-19(16-20)24(25,26)27/h2,4-7,16-17H,3,8-15H2,1H3
InChIKeyOHRZGEKCBGRRIB-UHFFFAOYSA-N
XLogP3.92
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-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

Related Compounds

7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 135339838
1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 45260939
7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 86275196
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 10277233
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine
CID 25073254
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one
CID 13369917
5-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]oxolan-2-one
CID 71477463
6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one
CID 67758567
1-(3-chlorophenyl)-4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazine
CID 13038826

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one (CID 162663239) is 2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one is CN1CCc2ccc(OCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2C1=O.
What is the InChIKey of 2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is OHRZGEKCBGRRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-28-10-8-18-6-7-21(17-22(18)23(28)31)32-15-3-9-29-11-13-30(14-12-29)20-5-2-4-19(16-20)24(25,26)27/h2,4-7,16-17H,3,8-15H2,1H3.
What are the key properties of 2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one?
2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 447.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 162663239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).