benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate

C30H27F3N8O4 — CID 86711878

About benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate

benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 86711878) has the molecular formula C30H27F3N8O4 and a molecular weight of 620.59 g/mol. Its IUPAC name is benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 86711878
• Molecular Formula: C30H27F3N8O4
• Molecular Weight: 620.59 g/mol
• Exact Mass: 620.21
• IUPAC Name: benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C(=O)OCc3ccccc3)CC2)c1
• InChI: InChI=1S/C30H27F3N8O4/c1-20-35-27(28-36-26(38-45-28)23-7-9-24(10-8-23)44-30(31,32)33)37-41(20)18-22-11-12-34-25(17-22)39-13-15-40(16-14-39)29(42)43-19-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3
• InChIKey: YYLLBRNSGCYXSA-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 124.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate (CID 86711878) is benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate is Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C(=O)OCc3ccccc3)CC2)c1.

What is the InChIKey of benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is YYLLBRNSGCYXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N8O4/c1-20-35-27(28-36-26(38-45-28)23-7-9-24(10-8-23)44-30(31,32)33)37-41(20)18-22-11-12-34-25(17-22)39-13-15-40(16-14-39)29(42)43-19-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3.

What are the key properties of benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate?

benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 620.59 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 86711878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).