tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate

C27H26BrFN6O6 — CID 67437074

About tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 67437074) has the molecular formula C27H26BrFN6O6 and a molecular weight of 629.44 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
• PubChem CID: 67437074
• Molecular Formula: C27H26BrFN6O6
• Molecular Weight: 629.44 g/mol
• Exact Mass: 628.11
• IUPAC Name: tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)Nc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)(c2ccccc2)CC1
• InChI: InChI=1S/C27H26BrFN6O6/c1-26(2,3)39-24(37)34-13-11-27(12-14-34,16-7-5-4-6-8-16)23(36)30-21-20(31-41-32-21)22-33-40-25(38)35(22)17-9-10-19(29)18(28)15-17/h4-10,15H,11-14H2,1-3H3,(H,30,32,36)
• InChIKey: GZJZDVCANPWUCI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 145.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.44
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate (CID 67437074) is tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)(c2ccccc2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?

The InChIKey is GZJZDVCANPWUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFN6O6/c1-26(2,3)39-24(37)34-13-11-27(12-14-34,16-7-5-4-6-8-16)23(36)30-21-20(31-41-32-21)22-33-40-25(38)35(22)17-9-10-19(29)18(28)15-17/h4-10,15H,11-14H2,1-3H3,(H,30,32,36).

What are the key properties of tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?

tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 629.44 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 67437074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).