tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate

C29H32F3N7O3 — CID 162767379

About tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 162767379) has the molecular formula C29H32F3N7O3 and a molecular weight of 583.62 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 162767379
• Molecular Formula: C29H32F3N7O3
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.25
• IUPAC Name: tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(c2cccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)c2)C[C@H](C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H32F3N7O3/c1-17-13-37(14-18(2)39(17)28(40)42-29(3,4)5)22-8-6-7-19(11-22)24-16-38(36-33-24)15-21-10-9-20(12-23(21)30)26-34-35-27(41-26)25(31)32/h6-12,16-18,25H,13-15H2,1-5H3/t17-,18+
• InChIKey: OBLZYQQECOKLRK-HDICACEKSA-N
• XLogP: 5.95
• TPSA: 102.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate (CID 162767379) is tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2cccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)c2)C[C@H](C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is OBLZYQQECOKLRK-HDICACEKSA-N. The full InChI is InChI=1S/C29H32F3N7O3/c1-17-13-37(14-18(2)39(17)28(40)42-29(3,4)5)22-8-6-7-19(11-22)24-16-38(36-33-24)15-21-10-9-20(12-23(21)30)26-34-35-27(41-26)25(31)32/h6-12,16-18,25H,13-15H2,1-5H3/t17-,18+.

What are the key properties of tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 583.62 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 162767379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).