but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate

C27H37F3N4O6-2 — CID 53428715

About but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate

but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate (PubChem CID 53428715) has the molecular formula C27H37F3N4O6-2 and a molecular weight of 570.61 g/mol. Its IUPAC name is but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate
• PubChem CID: 53428715
• Molecular Formula: C27H37F3N4O6-2
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.27
• IUPAC Name: but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate
• SMILES: CCOC(=O)C(C)(C)N1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.O=C([O-])C=CC(=O)[O-]
• InChI: InChI=1S/C23H35F3N4O2.C4H4O4/c1-4-32-21(31)22(2,3)30-16-12-28(13-17-30)9-8-27-10-14-29(15-11-27)20-7-5-6-19(18-20)23(24,25)26;5-3(6)1-2-4(7)8/h5-7,18H,4,8-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2
• InChIKey: GWFQTXQCUXKTNE-UHFFFAOYSA-L
• XLogP: -0.17
• TPSA: 119.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate?

The IUPAC name of but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate (CID 53428715) is but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate.

What is the SMILES notation for but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate?

The canonical SMILES for but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate is CCOC(=O)C(C)(C)N1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.O=C([O-])C=CC(=O)[O-].

What is the InChIKey of but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate?

The InChIKey is GWFQTXQCUXKTNE-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H35F3N4O2.C4H4O4/c1-4-32-21(31)22(2,3)30-16-12-28(13-17-30)9-8-27-10-14-29(15-11-27)20-7-5-6-19(18-20)23(24,25)26;5-3(6)1-2-4(7)8/h5-7,18H,4,8-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2.

What are the key properties of but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate?

but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate has a molecular weight of 570.61 g/mol, XLogP of -0.17, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 53428715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).