[2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate

C27H21F3N4O6 — CID 86670629

IUPAC[2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]C(C(=O)Oc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc1)c1ccccc1
InChIInChI=1S/C25H20N4O4.C2HF3O2/c26-22(17-9-5-2-6-10-17)25(32)33-19-12-11-18(27-15-19)14-21-24(31)28-20(23(30)29-21)13-16-7-3-1-4-8-16;3-2(4,5)1(6)7/h1-15,22H,26H2,(H,28,31)(H,29,30);(H,6,7)/b20-13-,21-14-;
InChIKeyBUOZVOYKRQUXRZ-JLIJBAFISA-N
MW554.48 g/mol
LogP-0.70
Rot. Bonds5

About [2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate

[2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 86670629) has the molecular formula C27H21F3N4O6 and a molecular weight of 554.48 g/mol. Its IUPAC name is [2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate
PubChem CID86670629
Molecular FormulaC27H21F3N4O6
Molecular Weight554.48 g/mol
Exact Mass554.14
IUPAC Name[2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]C(C(=O)Oc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc1)c1ccccc1
InChIInChI=1S/C25H20N4O4.C2HF3O2/c26-22(17-9-5-2-6-10-17)25(32)33-19-12-11-18(27-15-19)14-21-24(31)28-20(23(30)29-21)13-16-7-3-1-4-8-16;3-2(4,5)1(6)7/h1-15,22H,26H2,(H,28,31)(H,29,30);(H,6,7)/b20-13-,21-14-;
InChIKeyBUOZVOYKRQUXRZ-JLIJBAFISA-N
XLogP-0.70
TPSA172.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.48
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate (CID 86670629) is [2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]C(C(=O)Oc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc1)c1ccccc1.
What is the InChIKey of [2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is BUOZVOYKRQUXRZ-JLIJBAFISA-N. The full InChI is InChI=1S/C25H20N4O4.C2HF3O2/c26-22(17-9-5-2-6-10-17)25(32)33-19-12-11-18(27-15-19)14-21-24(31)28-20(23(30)29-21)13-16-7-3-1-4-8-16;3-2(4,5)1(6)7/h1-15,22H,26H2,(H,28,31)(H,29,30);(H,6,7)/b20-13-,21-14-;.
What are the key properties of [2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate?
[2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 554.48 g/mol, XLogP of -0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 86670629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).