3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H18F3N5O4 — CID 177241040

IUPAC3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cccc(-c2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nnn2C(F)(F)F)c1
InChIInChI=1S/C23H18F3N5O4/c1-35-15-4-2-3-13(10-15)20-19(28-29-31(20)23(24,25)26)12-5-6-16-14(9-12)11-30(22(16)34)17-7-8-18(32)27-21(17)33/h2-6,9-10,17H,7-8,11H2,1H3,(H,27,32,33)
InChIKeyQOLFVWZVUJNYAF-UHFFFAOYSA-N
MW485.42 g/mol
LogP2.86
Rot. Bonds4

About 3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177241040) has the molecular formula C23H18F3N5O4 and a molecular weight of 485.42 g/mol. Its IUPAC name is 3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177241040
Molecular FormulaC23H18F3N5O4
Molecular Weight485.42 g/mol
Exact Mass485.13
IUPAC Name3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cccc(-c2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nnn2C(F)(F)F)c1
InChIInChI=1S/C23H18F3N5O4/c1-35-15-4-2-3-13(10-15)20-19(28-29-31(20)23(24,25)26)12-5-6-16-14(9-12)11-30(22(16)34)17-7-8-18(32)27-21(17)33/h2-6,9-10,17H,7-8,11H2,1H3,(H,27,32,33)
InChIKeyQOLFVWZVUJNYAF-UHFFFAOYSA-N
XLogP2.86
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241479
3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241109
3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylpyrazol-5-yl]benzamide
CID 171075340
3-[6-[5-(3-aminophenyl)-1-methyl-2-(trifluoromethyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241306
3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167764254
3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241101
3-[6-[5-(3-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075171
3-[6-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577710
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[6-[1-[6-(methoxymethyl)-2-pyridinyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176972204
3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240950
3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177241040) is 3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cccc(-c2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nnn2C(F)(F)F)c1.
What is the InChIKey of 3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QOLFVWZVUJNYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O4/c1-35-15-4-2-3-13(10-15)20-19(28-29-31(20)23(24,25)26)12-5-6-16-14(9-12)11-30(22(16)34)17-7-8-18(32)27-21(17)33/h2-6,9-10,17H,7-8,11H2,1H3,(H,27,32,33).
What are the key properties of 3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 485.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177241040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).