3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C24H20F3N5O4 — CID 172562452

IUPAC3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(Cn4cc(Cc5ccc(OC(F)(F)F)cc5)nn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H20F3N5O4/c25-24(26,27)36-18-4-1-14(2-5-18)10-17-13-31(30-29-17)11-15-3-6-19-16(9-15)12-32(23(19)35)20-7-8-21(33)28-22(20)34/h1-6,9,13,20H,7-8,10-12H2,(H,28,33,34)
InChIKeyGVNCPHVGFYWJAZ-UHFFFAOYSA-N
MW499.45 g/mol
LogP2.58
Rot. Bonds6

About 3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172562452) has the molecular formula C24H20F3N5O4 and a molecular weight of 499.45 g/mol. Its IUPAC name is 3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID172562452
Molecular FormulaC24H20F3N5O4
Molecular Weight499.45 g/mol
Exact Mass499.15
IUPAC Name3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(Cn4cc(Cc5ccc(OC(F)(F)F)cc5)nn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H20F3N5O4/c25-24(26,27)36-18-4-1-14(2-5-18)10-17-13-31(30-29-17)11-15-3-6-19-16(9-15)12-32(23(19)35)20-7-8-21(33)28-22(20)34/h1-6,9,13,20H,7-8,10-12H2,(H,28,33,34)
InChIKeyGVNCPHVGFYWJAZ-UHFFFAOYSA-N
XLogP2.58
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172562452) is 3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(Cn4cc(Cc5ccc(OC(F)(F)F)cc5)nn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GVNCPHVGFYWJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4/c25-24(26,27)36-18-4-1-14(2-5-18)10-17-13-31(30-29-17)11-15-3-6-19-16(9-15)12-32(23(19)35)20-7-8-21(33)28-22(20)34/h1-6,9,13,20H,7-8,10-12H2,(H,28,33,34).
What are the key properties of 3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 499.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172562452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).