5-[1-benzyl-5-[5-[3-[5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]furan-2-yl]phenyl]-3-pyridinyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C47H39F3N12O3 — CID 130288585

About 5-[1-benzyl-5-[5-[3-[5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]furan-2-yl]phenyl]-3-pyridinyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[1-benzyl-5-[5-[3-[5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]furan-2-yl]phenyl]-3-pyridinyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 130288585) has the molecular formula C47H39F3N12O3 and a molecular weight of 876.90 g/mol. Its IUPAC name is 5-[1-benzyl-5-[5-[3-[5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]furan-2-yl]phenyl]-3-pyridinyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[1-benzyl-5-[5-[3-[5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]furan-2-yl]phenyl]-3-pyridinyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• PubChem CID: 130288585
• Molecular Formula: C47H39F3N12O3
• Molecular Weight: 876.90 g/mol
• Exact Mass: 876.32
• IUPAC Name: 5-[1-benzyl-5-[5-[3-[5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]furan-2-yl]phenyl]-3-pyridinyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• SMILES: Cc1nc(-c2ccc(-c3cccc(-c4cncc(-c5nc(-c6nc(-c7ccc(OC(F)(F)F)cc7)no6)nn5Cc5ccccc5)c4)c3)o2)nn1Cc1ccnc(N2CCN(C)CC2)c1
• InChI: InChI=1S/C47H39F3N12O3/c1-30-53-43(56-61(30)29-32-17-18-52-41(23-32)60-21-19-59(2)20-22-60)40-16-15-39(63-40)35-10-6-9-34(24-35)36-25-37(27-51-26-36)45-54-44(57-62(45)28-31-7-4-3-5-8-31)46-55-42(58-65-46)33-11-13-38(14-12-33)64-47(48,49)50/h3-18,23-27H,19-22,28-29H2,1-2H3
• InChIKey: YETCEOQJUJCZBB-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 154.97 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.90
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 5-[1-benzyl-5-[5-[3-[5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]furan-2-yl]phenyl]-3-pyridinyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 130288585) is 5-[1-benzyl-5-[5-[3-[5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]furan-2-yl]phenyl]-3-pyridinyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

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

The canonical SMILES for 5-[1-benzyl-5-[5-[3-[5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]furan-2-yl]phenyl]-3-pyridinyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1nc(-c2ccc(-c3cccc(-c4cncc(-c5nc(-c6nc(-c7ccc(OC(F)(F)F)cc7)no6)nn5Cc5ccccc5)c4)c3)o2)nn1Cc1ccnc(N2CCN(C)CC2)c1.

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

The InChIKey is YETCEOQJUJCZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39F3N12O3/c1-30-53-43(56-61(30)29-32-17-18-52-41(23-32)60-21-19-59(2)20-22-60)40-16-15-39(63-40)35-10-6-9-34(24-35)36-25-37(27-51-26-36)45-54-44(57-62(45)28-31-7-4-3-5-8-31)46-55-42(58-65-46)33-11-13-38(14-12-33)64-47(48,49)50/h3-18,23-27H,19-22,28-29H2,1-2H3.

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

5-[1-benzyl-5-[5-[3-[5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]furan-2-yl]phenyl]-3-pyridinyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 876.90 g/mol, XLogP of 8.69, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-benzyl-5-[5-[3-[5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]furan-2-yl]phenyl]-3-pyridinyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 130288585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).