5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole

C₃₃H₃₃F₃N₆O — CID 177181254

About 5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole

5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole (PubChem CID 177181254) has the molecular formula C₃₃H₃₃F₃N₆O and a molecular weight of 586.66 g/mol. Its IUPAC name is 5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole
• PubChem CID: 177181254
• Molecular Formula: C₃₃H₃₃F₃N₆O
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.27
• IUPAC Name: 5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole
• SMILES: CC(C)c1ccccc1-c1ccc(N2CCN(C)CC2)c(-c2nc(-c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)no2)c1
• InChI: InChI=1S/C33H33F3N6O/c1-21(2)25-7-5-6-8-26(25)24-13-14-28(42-17-15-40(3)16-18-42)27(19-24)32-38-30(39-43-32)22-9-11-23(12-10-22)31-37-29(20-41(31)4)33(34,35)36/h5-14,19-21H,15-18H2,1-4H3
• InChIKey: VSTGRHVQEXHLKP-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 63.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole?

The IUPAC name of 5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole (CID 177181254) is 5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole is CC(C)c1ccccc1-c1ccc(N2CCN(C)CC2)c(-c2nc(-c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)no2)c1.

What is the InChIKey of 5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole?

The InChIKey is VSTGRHVQEXHLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O/c1-21(2)25-7-5-6-8-26(25)24-13-14-28(42-17-15-40(3)16-18-42)27(19-24)32-38-30(39-43-32)22-9-11-23(12-10-22)31-37-29(20-41(31)4)33(34,35)36/h5-14,19-21H,15-18H2,1-4H3.

What are the key properties of 5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole?

5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole has a molecular weight of 586.66 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)phenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 177181254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177181254 — identifiers, structure, computed properties (public domain)

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