ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

C29H34FN3O4 — CID 42833130

About ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 42833130) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
• PubChem CID: 42833130
• Molecular Formula: C29H34FN3O4
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.25
• IUPAC Name: ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2coc(CN(Cc3ccc(F)cc3)Cc3ccc(C)cc3C)n2)C1
• InChI: InChI=1S/C29H34FN3O4/c1-4-36-29(35)24-6-5-13-33(17-24)28(34)26-19-37-27(31-26)18-32(15-22-8-11-25(30)12-9-22)16-23-10-7-20(2)14-21(23)3/h7-12,14,19,24H,4-6,13,15-18H2,1-3H3
• InChIKey: AZJKUFQPDPLZGQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 75.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (CID 42833130) is ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2coc(CN(Cc3ccc(F)cc3)Cc3ccc(C)cc3C)n2)C1.

What is the InChIKey of ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The InChIKey is AZJKUFQPDPLZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-4-36-29(35)24-6-5-13-33(17-24)28(34)26-19-37-27(31-26)18-32(15-22-8-11-25(30)12-9-22)16-23-10-7-20(2)14-21(23)3/h7-12,14,19,24H,4-6,13,15-18H2,1-3H3.

What are the key properties of ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42833130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).