[6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate

C28H21F3N4O6 — CID 70662791

IUPAC[6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
SMILESNC(Cc1ccc(OC(=O)C(F)(F)F)cc1)C(=O)Oc1ccc(C=c2[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc1
InChIInChI=1S/C28H21F3N4O6/c29-28(30,31)27(39)41-19-9-6-17(7-10-19)12-21(32)26(38)40-20-11-8-18(33-15-20)14-23-25(37)34-22(24(36)35-23)13-16-4-2-1-3-5-16/h1-11,13-15,21H,12,32H2,(H,34,37)(H,35,36)/b22-13-,23-14?
InChIKeyGHZVQOPTMCGSKM-FLZYRNAOSA-N
MW566.49 g/mol
LogP1.06
Rot. Bonds7

About [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate

[6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate (PubChem CID 70662791) has the molecular formula C28H21F3N4O6 and a molecular weight of 566.49 g/mol. Its IUPAC name is [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate.

Molecular Properties

Compound Name[6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
PubChem CID70662791
Molecular FormulaC28H21F3N4O6
Molecular Weight566.49 g/mol
Exact Mass566.14
IUPAC Name[6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
SMILESNC(Cc1ccc(OC(=O)C(F)(F)F)cc1)C(=O)Oc1ccc(C=c2[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc1
InChIInChI=1S/C28H21F3N4O6/c29-28(30,31)27(39)41-19-9-6-17(7-10-19)12-21(32)26(38)40-20-11-8-18(33-15-20)14-23-25(37)34-22(24(36)35-23)13-16-4-2-1-3-5-16/h1-11,13-15,21H,12,32H2,(H,34,37)(H,35,36)/b22-13-,23-14?
InChIKeyGHZVQOPTMCGSKM-FLZYRNAOSA-N
XLogP1.06
TPSA157.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.49
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
The IUPAC name of [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate (CID 70662791) is [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate.
What is the SMILES notation for [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
The canonical SMILES for [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate is NC(Cc1ccc(OC(=O)C(F)(F)F)cc1)C(=O)Oc1ccc(C=c2[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc1.
What is the InChIKey of [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
The InChIKey is GHZVQOPTMCGSKM-FLZYRNAOSA-N. The full InChI is InChI=1S/C28H21F3N4O6/c29-28(30,31)27(39)41-19-9-6-17(7-10-19)12-21(32)26(38)40-20-11-8-18(33-15-20)14-23-25(37)34-22(24(36)35-23)13-16-4-2-1-3-5-16/h1-11,13-15,21H,12,32H2,(H,34,37)(H,35,36)/b22-13-,23-14?.
What are the key properties of [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
[6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate has a molecular weight of 566.49 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate is sourced from PubChem (CID 70662791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).