2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

C26H26FN5O5 — CID 72679741

About 2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 72679741) has the molecular formula C26H26FN5O5 and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 72679741
• Molecular Formula: C26H26FN5O5
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
• SMILES: COc1ccc(C=C(C(=O)N2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C26H26FN5O5/c1-36-22-8-3-17(14-23(22)37-2)13-21(18-4-6-20(27)7-5-18)25(34)31-9-11-32(12-10-31)26-28-15-19(16-29-26)24(33)30-35/h3-8,13-16,35H,9-12H2,1-2H3,(H,30,33)
• InChIKey: UHPXIALLNXCWJK-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 72679741) is 2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is COc1ccc(C=C(C(=O)N2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccc(F)cc2)cc1OC.

What is the InChIKey of 2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?

The InChIKey is UHPXIALLNXCWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5/c1-36-22-8-3-17(14-23(22)37-2)13-21(18-4-6-20(27)7-5-18)25(34)31-9-11-32(12-10-31)26-28-15-19(16-29-26)24(33)30-35/h3-8,13-16,35H,9-12H2,1-2H3,(H,30,33).

What are the key properties of 2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?

2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 507.52 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 72679741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).