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

C27H29FN4O5 — CID 93159176

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

ethyl (3S)-1-[2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 93159176) has the molecular formula C27H29FN4O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• PubChem CID: 93159176
• Molecular Formula: C27H29FN4O5
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.21
• IUPAC Name: ethyl (3S)-1-[2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)c2nn(-c3ccc(C)c(C)c3)c(=O)n(Cc3cccc(F)c3)c2=O)C1
• InChI: InChI=1S/C27H29FN4O5/c1-4-37-26(35)20-8-6-12-30(16-20)24(33)23-25(34)31(15-19-7-5-9-21(28)14-19)27(36)32(29-23)22-11-10-17(2)18(3)13-22/h5,7,9-11,13-14,20H,4,6,8,12,15-16H2,1-3H3/t20-/m0/s1
• InChIKey: NLUJFONCYKDMGL-FQEVSTJZSA-N
• XLogP: 2.61
• TPSA: 103.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-1-[2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (CID 93159176) is ethyl (3S)-1-[2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-1-[2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2nn(-c3ccc(C)c(C)c3)c(=O)n(Cc3cccc(F)c3)c2=O)C1.

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

The InChIKey is NLUJFONCYKDMGL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29FN4O5/c1-4-37-26(35)20-8-6-12-30(16-20)24(33)23-25(34)31(15-19-7-5-9-21(28)14-19)27(36)32(29-23)22-11-10-17(2)18(3)13-22/h5,7,9-11,13-14,20H,4,6,8,12,15-16H2,1-3H3/t20-/m0/s1.

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

ethyl (3S)-1-[2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 2.61, 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-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93159176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).