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

C25H30F3N3O2 — CID 135339846

IUPAC2-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2C1=O
InChIInChI=1S/C25H30F3N3O2/c1-29-11-9-19-7-8-22(18-23(19)24(29)32)33-16-3-2-10-30-12-14-31(15-13-30)21-6-4-5-20(17-21)25(26,27)28/h4-8,17-18H,2-3,9-16H2,1H3
InChIKeyNWSWBVKRQJZUCZ-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.31
Rot. Bonds7

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

2-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 135339846) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID135339846
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name2-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2C1=O
InChIInChI=1S/C25H30F3N3O2/c1-29-11-9-19-7-8-22(18-23(19)24(29)32)33-16-3-2-10-30-12-14-31(15-13-30)21-6-4-5-20(17-21)25(26,27)28/h4-8,17-18H,2-3,9-16H2,1H3
InChIKeyNWSWBVKRQJZUCZ-UHFFFAOYSA-N
XLogP4.31
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydroisoquinolin-1-one (CID 135339846) is 2-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydroisoquinolin-1-one is CN1CCc2ccc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2C1=O.
What is the InChIKey of 2-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is NWSWBVKRQJZUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c1-29-11-9-19-7-8-22(18-23(19)24(29)32)33-16-3-2-10-30-12-14-31(15-13-30)21-6-4-5-20(17-21)25(26,27)28/h4-8,17-18H,2-3,9-16H2,1H3.
What are the key properties of 2-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydroisoquinolin-1-one?
2-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 461.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 135339846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).