ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate

C25H24ClFN4O5 — CID 46004163

About ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 46004163) has the molecular formula C25H24ClFN4O5 and a molecular weight of 514.94 g/mol. Its IUPAC name is ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• PubChem CID: 46004163
• Molecular Formula: C25H24ClFN4O5
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.14
• IUPAC Name: ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n(Cc3ccccc3F)c2=O)C1
• InChI: InChI=1S/C25H24ClFN4O5/c1-2-36-24(34)17-7-5-13-29(14-17)22(32)21-23(33)30(15-16-6-3-4-8-20(16)27)25(35)31(28-21)19-11-9-18(26)10-12-19/h3-4,6,8-12,17H,2,5,7,13-15H2,1H3
• InChIKey: QDHCHRAECBNZOU-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 103.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.94
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (CID 46004163) is ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n(Cc3ccccc3F)c2=O)C1.

What is the InChIKey of ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?

The InChIKey is QDHCHRAECBNZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O5/c1-2-36-24(34)17-7-5-13-29(14-17)22(32)21-23(33)30(15-16-6-3-4-8-20(16)27)25(35)31(28-21)19-11-9-18(26)10-12-19/h3-4,6,8-12,17H,2,5,7,13-15H2,1H3.

What are the key properties of ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?

ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 514.94 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46004163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).