(E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione

C26H33F3N4O7 — CID 70198261

About (E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione

(E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione (PubChem CID 70198261) has the molecular formula C26H33F3N4O7 and a molecular weight of 570.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione
• PubChem CID: 70198261
• Molecular Formula: C26H33F3N4O7
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.23
• IUPAC Name: (E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione
• SMILES: Cc1c[nH]c(=O)n(CC(C)(C)CN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C22H29F3N4O3.C4H4O4/c1-16-12-26-20(31)29(19(16)30)14-21(2,3)13-27-8-10-28(11-9-27)17-6-4-5-7-18(17)32-15-22(23,24)25;5-3(6)1-2-4(7)8/h4-7,12H,8-11,13-15H2,1-3H3,(H,26,31);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: ZCVVOUVAAFNPMV-WLHGVMLRSA-N
• XLogP: 2.35
• TPSA: 145.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione?

The IUPAC name of (E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione (CID 70198261) is (E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione.

What is the SMILES notation for (E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione?

The canonical SMILES for (E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione is Cc1c[nH]c(=O)n(CC(C)(C)CN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione?

The InChIKey is ZCVVOUVAAFNPMV-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H29F3N4O3.C4H4O4/c1-16-12-26-20(31)29(19(16)30)14-21(2,3)13-27-8-10-28(11-9-27)17-6-4-5-7-18(17)32-15-22(23,24)25;5-3(6)1-2-4(7)8/h4-7,12H,8-11,13-15H2,1-3H3,(H,26,31);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione?

(E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 570.57 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70198261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).