ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

C28H26F3N5O4S — CID 4222299

About ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 4222299) has the molecular formula C28H26F3N5O4S and a molecular weight of 585.61 g/mol. Its IUPAC name is ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
• PubChem CID: 4222299
• Molecular Formula: C28H26F3N5O4S
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.17
• IUPAC Name: ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2coc(CSc3nnc(-c4ccccc4)n3-c3cccc(C(F)(F)F)c3)n2)C1
• InChI: InChI=1S/C28H26F3N5O4S/c1-2-39-26(38)19-10-7-13-35(15-19)25(37)22-16-40-23(32-22)17-41-27-34-33-24(18-8-4-3-5-9-18)36(27)21-12-6-11-20(14-21)28(29,30)31/h3-6,8-9,11-12,14,16,19H,2,7,10,13,15,17H2,1H3
• InChIKey: NIZLCSQUXMLQIR-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 103.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (CID 4222299) is ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2coc(CSc3nnc(-c4ccccc4)n3-c3cccc(C(F)(F)F)c3)n2)C1.

What is the InChIKey of ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The InChIKey is NIZLCSQUXMLQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O4S/c1-2-39-26(38)19-10-7-13-35(15-19)25(37)22-16-40-23(32-22)17-41-27-34-33-24(18-8-4-3-5-9-18)36(27)21-12-6-11-20(14-21)28(29,30)31/h3-6,8-9,11-12,14,16,19H,2,7,10,13,15,17H2,1H3.

What are the key properties of ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 585.61 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 4222299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).