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

C28H23F3N4O6 — CID 88879499

IUPAC[1-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]C(Cc1ccccc1)C(=O)Oc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc1
InChIInChI=1S/C26H22N4O4.C2HF3O2/c27-21(13-17-7-3-1-4-8-17)26(33)34-20-12-11-19(28-16-20)15-23-25(32)29-22(24(31)30-23)14-18-9-5-2-6-10-18;3-2(4,5)1(6)7/h1-12,14-16,21H,13,27H2,(H,29,32)(H,30,31);(H,6,7)/b22-14-,23-15-;
InChIKeyDZYPVYSJMAJPIZ-PRRVBKGYSA-N
MW568.51 g/mol
LogP-0.83
Rot. Bonds6

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

[1-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 88879499) has the molecular formula C28H23F3N4O6 and a molecular weight of 568.51 g/mol. Its IUPAC name is [1-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
PubChem CID88879499
Molecular FormulaC28H23F3N4O6
Molecular Weight568.51 g/mol
Exact Mass568.16
IUPAC Name[1-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]C(Cc1ccccc1)C(=O)Oc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc1
InChIInChI=1S/C26H22N4O4.C2HF3O2/c27-21(13-17-7-3-1-4-8-17)26(33)34-20-12-11-19(28-16-20)15-23-25(32)29-22(24(31)30-23)14-18-9-5-2-6-10-18;3-2(4,5)1(6)7/h1-12,14-16,21H,13,27H2,(H,29,32)(H,30,31);(H,6,7)/b22-14-,23-15-;
InChIKeyDZYPVYSJMAJPIZ-PRRVBKGYSA-N
XLogP-0.83
TPSA172.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.51
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [1-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate (CID 88879499) is [1-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [1-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]C(Cc1ccccc1)C(=O)Oc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc1.
What is the InChIKey of [1-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is DZYPVYSJMAJPIZ-PRRVBKGYSA-N. The full InChI is InChI=1S/C26H22N4O4.C2HF3O2/c27-21(13-17-7-3-1-4-8-17)26(33)34-20-12-11-19(28-16-20)15-23-25(32)29-22(24(31)30-23)14-18-9-5-2-6-10-18;3-2(4,5)1(6)7/h1-12,14-16,21H,13,27H2,(H,29,32)(H,30,31);(H,6,7)/b22-14-,23-15-;.
What are the key properties of [1-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
[1-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 568.51 g/mol, XLogP of -0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 88879499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).