3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C27H25F3N6O4 — CID 53354095

IUPAC3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cccc(CN5CCn6nc(C(F)(F)F)nc6C5)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C27H25F3N6O4/c28-27(29,30)26-31-22-14-34(9-10-36(22)33-26)12-16-3-1-4-17(11-16)15-40-21-6-2-5-18-19(21)13-35(25(18)39)20-7-8-23(37)32-24(20)38/h1-6,11,20H,7-10,12-15H2,(H,32,37,38)
InChIKeySKMJBDACPRYHNR-UHFFFAOYSA-N
MW554.53 g/mol
LogP2.65
Rot. Bonds6

About 3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 53354095) has the molecular formula C27H25F3N6O4 and a molecular weight of 554.53 g/mol. Its IUPAC name is 3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID53354095
Molecular FormulaC27H25F3N6O4
Molecular Weight554.53 g/mol
Exact Mass554.19
IUPAC Name3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cccc(CN5CCn6nc(C(F)(F)F)nc6C5)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C27H25F3N6O4/c28-27(29,30)26-31-22-14-34(9-10-36(22)33-26)12-16-3-1-4-17(11-16)15-40-21-6-2-5-18-19(21)13-35(25(18)39)20-7-8-23(37)32-24(20)38/h1-6,11,20H,7-10,12-15H2,(H,32,37,38)
InChIKeySKMJBDACPRYHNR-UHFFFAOYSA-N
XLogP2.65
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 53354095) is 3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4cccc(CN5CCn6nc(C(F)(F)F)nc6C5)c4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SKMJBDACPRYHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O4/c28-27(29,30)26-31-22-14-34(9-10-36(22)33-26)12-16-3-1-4-17(11-16)15-40-21-6-2-5-18-19(21)13-35(25(18)39)20-7-8-23(37)32-24(20)38/h1-6,11,20H,7-10,12-15H2,(H,32,37,38).
What are the key properties of 3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 554.53 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[3-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 53354095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).