bis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone

C32H36F3N5O11 — CID 6446746

IUPACbis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C24H28F3N5O3.2C4H4O4/c25-24(26,27)20-2-1-3-22(18-20)30-14-10-28(11-15-30)8-9-29-12-16-31(17-13-29)23(33)19-4-6-21(7-5-19)32(34)35;2*5-3(6)1-2-4(7)8/h1-7,18H,8-17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyVBYNCUINSXRBBB-LVEZLNDCSA-N
MW723.66 g/mol
LogP2.62
Rot. Bonds10

About bis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone

bis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone (PubChem CID 6446746) has the molecular formula C32H36F3N5O11 and a molecular weight of 723.66 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone
PubChem CID6446746
Molecular FormulaC32H36F3N5O11
Molecular Weight723.66 g/mol
Exact Mass723.24
IUPAC Namebis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C24H28F3N5O3.2C4H4O4/c25-24(26,27)20-2-1-3-22(18-20)30-14-10-28(11-15-30)8-9-29-12-16-31(17-13-29)23(33)19-4-6-21(7-5-19)32(34)35;2*5-3(6)1-2-4(7)8/h1-7,18H,8-17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyVBYNCUINSXRBBB-LVEZLNDCSA-N
XLogP2.62
TPSA222.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.66
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of bis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone (CID 6446746) is bis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for bis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for bis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone is O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of bis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone?
The InChIKey is VBYNCUINSXRBBB-LVEZLNDCSA-N. The full InChI is InChI=1S/C24H28F3N5O3.2C4H4O4/c25-24(26,27)20-2-1-3-22(18-20)30-14-10-28(11-15-30)8-9-29-12-16-31(17-13-29)23(33)19-4-6-21(7-5-19)32(34)35;2*5-3(6)1-2-4(7)8/h1-7,18H,8-17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone?
bis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone has a molecular weight of 723.66 g/mol, XLogP of 2.62, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 6446746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).