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

C28H31FN4O5 — CID 93159677

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

ethyl (3S)-1-[4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 93159677) has the molecular formula C28H31FN4O5 and a molecular weight of 522.58 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• PubChem CID: 93159677
• Molecular Formula: C28H31FN4O5
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.23
• IUPAC Name: ethyl (3S)-1-[4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)c2nn(-c3ccc(C(C)C)cc3)c(=O)n(Cc3ccccc3F)c2=O)C1
• InChI: InChI=1S/C28H31FN4O5/c1-4-38-27(36)21-9-7-15-31(16-21)25(34)24-26(35)32(17-20-8-5-6-10-23(20)29)28(37)33(30-24)22-13-11-19(12-14-22)18(2)3/h5-6,8,10-14,18,21H,4,7,9,15-17H2,1-3H3/t21-/m0/s1
• InChIKey: GOXHUIVTRMBXEQ-NRFANRHFSA-N
• XLogP: 3.12
• TPSA: 103.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-1-[4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (CID 93159677) is ethyl (3S)-1-[4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

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

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

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

The InChIKey is GOXHUIVTRMBXEQ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31FN4O5/c1-4-38-27(36)21-9-7-15-31(16-21)25(34)24-26(35)32(17-20-8-5-6-10-23(20)29)28(37)33(30-24)22-13-11-19(12-14-22)18(2)3/h5-6,8,10-14,18,21H,4,7,9,15-17H2,1-3H3/t21-/m0/s1.

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

ethyl (3S)-1-[4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93159677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).