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

C28H25F3N6O4 — CID 118118392

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCn6c(nnc6C(F)(F)F)C5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C28H25F3N6O4/c1-16-5-10-20(24(38)32-16)37-25(39)19-3-2-4-21(23(19)26(37)40)41-15-18-8-6-17(7-9-18)13-35-11-12-36-22(14-35)33-34-27(36)28(29,30)31/h2-4,6-9,20H,1,5,10-15H2,(H,32,38)
InChIKeyDRIINZANUZAPOK-UHFFFAOYSA-N
MW566.54 g/mol
LogP3.28
Rot. Bonds6

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

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (PubChem CID 118118392) has the molecular formula C28H25F3N6O4 and a molecular weight of 566.54 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
PubChem CID118118392
Molecular FormulaC28H25F3N6O4
Molecular Weight566.54 g/mol
Exact Mass566.19
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCn6c(nnc6C(F)(F)F)C5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C28H25F3N6O4/c1-16-5-10-20(24(38)32-16)37-25(39)19-3-2-4-21(23(19)26(37)40)41-15-18-8-6-17(7-9-18)13-35-11-12-36-22(14-35)33-34-27(36)28(29,30)31/h2-4,6-9,20H,1,5,10-15H2,(H,32,38)
InChIKeyDRIINZANUZAPOK-UHFFFAOYSA-N
XLogP3.28
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 53.28
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 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (CID 118118392) is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCn6c(nnc6C(F)(F)F)C5)cc4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
The InChIKey is DRIINZANUZAPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O4/c1-16-5-10-20(24(38)32-16)37-25(39)19-3-2-4-21(23(19)26(37)40)41-15-18-8-6-17(7-9-18)13-35-11-12-36-22(14-35)33-34-27(36)28(29,30)31/h2-4,6-9,20H,1,5,10-15H2,(H,32,38).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione has a molecular weight of 566.54 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 118118392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).