ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate

C28H27F3N4O5 — CID 66955457

About ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate

ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate (PubChem CID 66955457) has the molecular formula C28H27F3N4O5 and a molecular weight of 556.54 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate
• PubChem CID: 66955457
• Molecular Formula: C28H27F3N4O5
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.19
• IUPAC Name: ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
• InChI: InChI=1S/C28H27F3N4O5/c1-2-38-27(37)20-9-6-14-35(15-20)16-21(36)17-10-12-19(13-11-17)25-32-26(40-34-25)24-22(28(29,30)31)23(33-39-24)18-7-4-3-5-8-18/h3-5,7-8,10-13,20-21,36H,2,6,9,14-16H2,1H3/t20?,21-/m1/s1
• InChIKey: VQDQKUIOZIMINB-BPGUCPLFSA-N
• XLogP: 5.39
• TPSA: 114.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate (CID 66955457) is ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1.

What is the InChIKey of ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate?

The InChIKey is VQDQKUIOZIMINB-BPGUCPLFSA-N. The full InChI is InChI=1S/C28H27F3N4O5/c1-2-38-27(37)20-9-6-14-35(15-20)16-21(36)17-10-12-19(13-11-17)25-32-26(40-34-25)24-22(28(29,30)31)23(33-39-24)18-7-4-3-5-8-18/h3-5,7-8,10-13,20-21,36H,2,6,9,14-16H2,1H3/t20?,21-/m1/s1.

What are the key properties of ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate?

ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate has a molecular weight of 556.54 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 66955457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).