2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione

C22H21F3N2O3 — CID 27445775

IUPAC2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)15-7-3-11-26(13-15)18(28)10-4-12-27-20(29)16-8-1-5-14-6-2-9-17(19(14)16)21(27)30/h1-2,5-6,8-9,15H,3-4,7,10-13H2/t15-/m0/s1
InChIKeyQIJSCSSTSQBSSL-HNNXBMFYSA-N
MW418.42 g/mol
LogP4.02
Rot. Bonds4

About 2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione

2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 27445775) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione
PubChem CID27445775
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)15-7-3-11-26(13-15)18(28)10-4-12-27-20(29)16-8-1-5-14-6-2-9-17(19(14)16)21(27)30/h1-2,5-6,8-9,15H,3-4,7,10-13H2/t15-/m0/s1
InChIKeyQIJSCSSTSQBSSL-HNNXBMFYSA-N
XLogP4.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 110294886
ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate
CID 4807784
2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
CID 55646044
(2-oxo-2-piperidin-1-ylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3978976
2-[4-oxo-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione
CID 46613632
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8803181
5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one
CID 107909095
naphthalen-1-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 51556451
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110867879
2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
CID 2877226
2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione
CID 122267578

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione (CID 27445775) is 2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of 2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is QIJSCSSTSQBSSL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c23-22(24,25)15-7-3-11-26(13-15)18(28)10-4-12-27-20(29)16-8-1-5-14-6-2-9-17(19(14)16)21(27)30/h1-2,5-6,8-9,15H,3-4,7,10-13H2/t15-/m0/s1.
What are the key properties of 2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione?
2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 418.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 27445775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).