5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole

C28H23F3N6O2 — CID 177181205

About 5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole

5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole (PubChem CID 177181205) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is 5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole
• PubChem CID: 177181205
• Molecular Formula: C28H23F3N6O2
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.18
• IUPAC Name: 5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole
• SMILES: COc1ncnc(C2CC2)c1-c1ccc(-c2nc(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)no2)cc1
• InChI: InChI=1S/C28H23F3N6O2/c1-37-14-21(28(29,30)31)34-25(37)19-5-3-16(4-6-19)13-22-35-26(39-36-22)20-11-7-17(8-12-20)23-24(18-9-10-18)32-15-33-27(23)38-2/h3-8,11-12,14-15,18H,9-10,13H2,1-2H3
• InChIKey: DBPCKMLPHPNYDF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 91.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole?

The IUPAC name of 5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole (CID 177181205) is 5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole is COc1ncnc(C2CC2)c1-c1ccc(-c2nc(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)no2)cc1.

What is the InChIKey of 5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole?

The InChIKey is DBPCKMLPHPNYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c1-37-14-21(28(29,30)31)34-25(37)19-5-3-16(4-6-19)13-22-35-26(39-36-22)20-11-7-17(8-12-20)23-24(18-9-10-18)32-15-33-27(23)38-2/h3-8,11-12,14-15,18H,9-10,13H2,1-2H3.

What are the key properties of 5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole?

5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole has a molecular weight of 532.53 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 177181205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).