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

C25H24ClFN4O5 — CID 93158941

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

ethyl (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 93158941) has the molecular formula C25H24ClFN4O5 and a molecular weight of 514.94 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• PubChem CID: 93158941
• Molecular Formula: C25H24ClFN4O5
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.14
• IUPAC Name: ethyl (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2=O)C1
• InChI: InChI=1S/C25H24ClFN4O5/c1-2-36-24(34)17-4-3-13-29(15-17)22(32)21-23(33)30(14-16-5-9-19(27)10-6-16)25(35)31(28-21)20-11-7-18(26)8-12-20/h5-12,17H,2-4,13-15H2,1H3/t17-/m0/s1
• InChIKey: PGBHRVZZJSNWPQ-KRWDZBQOSA-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 (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (CID 93158941) is ethyl (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2=O)C1.

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

The InChIKey is PGBHRVZZJSNWPQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24ClFN4O5/c1-2-36-24(34)17-4-3-13-29(15-17)22(32)21-23(33)30(14-16-5-9-19(27)10-6-16)25(35)31(28-21)20-11-7-18(26)8-12-20/h5-12,17H,2-4,13-15H2,1H3/t17-/m0/s1.

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

ethyl (3S)-1-[2-(4-chlorophenyl)-4-[(4-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 (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93158941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).