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

C26H27FN4O5 — CID 93158815

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

ethyl (3S)-1-[2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 93158815) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• PubChem CID: 93158815
• Molecular Formula: C26H27FN4O5
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.20
• IUPAC Name: ethyl (3S)-1-[2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)c2nn(-c3ccccc3F)c(=O)n(Cc3cccc(C)c3)c2=O)C1
• InChI: InChI=1S/C26H27FN4O5/c1-3-36-25(34)19-10-7-13-29(16-19)23(32)22-24(33)30(15-18-9-6-8-17(2)14-18)26(35)31(28-22)21-12-5-4-11-20(21)27/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3/t19-/m0/s1
• InChIKey: KPCVXLYFZQLZPP-IBGZPJMESA-N
• XLogP: 2.31
• TPSA: 103.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-1-[2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (CID 93158815) is ethyl (3S)-1-[2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-1-[2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2nn(-c3ccccc3F)c(=O)n(Cc3cccc(C)c3)c2=O)C1.

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

The InChIKey is KPCVXLYFZQLZPP-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27FN4O5/c1-3-36-25(34)19-10-7-13-29(16-19)23(32)22-24(33)30(15-18-9-6-8-17(2)14-18)26(35)31(28-22)21-12-5-4-11-20(21)27/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3/t19-/m0/s1.

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

ethyl (3S)-1-[2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 494.52 g/mol, XLogP of 2.31, 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-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93158815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).