2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C21H23F3N4O2 — CID 175844959

IUPAC2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCN1CC(CN2CCc3c(cccc3-c3cn(C)nc3C(F)(F)F)C2=O)CCC1=O
InChIInChI=1S/C21H23F3N4O2/c1-26-10-13(6-7-18(26)29)11-28-9-8-15-14(4-3-5-16(15)20(28)30)17-12-27(2)25-19(17)21(22,23)24/h3-5,12-13H,6-11H2,1-2H3
InChIKeyJQAXMTFPIHOTKG-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.97
Rot. Bonds3

About 2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 175844959) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID175844959
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCN1CC(CN2CCc3c(cccc3-c3cn(C)nc3C(F)(F)F)C2=O)CCC1=O
InChIInChI=1S/C21H23F3N4O2/c1-26-10-13(6-7-18(26)29)11-28-9-8-15-14(4-3-5-16(15)20(28)30)17-12-27(2)25-19(17)21(22,23)24/h3-5,12-13H,6-11H2,1-2H3
InChIKeyJQAXMTFPIHOTKG-UHFFFAOYSA-N
XLogP2.97
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-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

5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 175844963
2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 175792315
N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide
CID 175792412
2-[6-methoxy-8-(pyrrolidin-1-ylmethyl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 175792425
7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167311215
4-[(1-methyl-6-oxopiperidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 138382775
2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
CID 70927083
2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314275
(5R)-5-ethyl-1-methylpiperidin-2-one
CID 170386664
1-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-2-one
CID 126954982
7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314320
5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methylpiperidin-2-one
CID 138810002

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 175844959) is 2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is CN1CC(CN2CCc3c(cccc3-c3cn(C)nc3C(F)(F)F)C2=O)CCC1=O.
What is the InChIKey of 2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is JQAXMTFPIHOTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-26-10-13(6-7-18(26)29)11-28-9-8-15-14(4-3-5-16(15)20(28)30)17-12-27(2)25-19(17)21(22,23)24/h3-5,12-13H,6-11H2,1-2H3.
What are the key properties of 2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 420.44 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175844959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).