3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

C31H26F3N4O4- — CID 59469385

About 3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (PubChem CID 59469385) has the molecular formula C31H26F3N4O4- and a molecular weight of 575.57 g/mol. Its IUPAC name is 3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

Molecular Properties

• Compound Name: 3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• PubChem CID: 59469385
• Molecular Formula: C31H26F3N4O4-
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.19
• IUPAC Name: 3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• SMILES: CCCc1nc(CC)c(-c2ccc(OC(F)(F)F)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1
• InChI: InChI=1S/C31H27F3N4O4/c1-3-7-26-35-25(4-2)27(21-14-16-22(17-15-21)41-31(32,33)34)29(39)38(26)18-19-10-12-20(13-11-19)23-8-5-6-9-24(23)28-36-30(40)42-37-28/h5-6,8-17H,3-4,7,18H2,1-2H3,(H,36,37,40)/p-1
• InChIKey: JFTATJOZXSNBPJ-UHFFFAOYSA-M
• XLogP: 6.16
• TPSA: 106.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The IUPAC name of 3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (CID 59469385) is 3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

What is the SMILES notation for 3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The canonical SMILES for 3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is CCCc1nc(CC)c(-c2ccc(OC(F)(F)F)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.

What is the InChIKey of 3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The InChIKey is JFTATJOZXSNBPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27F3N4O4/c1-3-7-26-35-25(4-2)27(21-14-16-22(17-15-21)41-31(32,33)34)29(39)38(26)18-19-10-12-20(13-11-19)23-8-5-6-9-24(23)28-36-30(40)42-37-28/h5-6,8-17H,3-4,7,18H2,1-2H3,(H,36,37,40)/p-1.

What are the key properties of 3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate has a molecular weight of 575.57 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[4-ethyl-6-oxo-2-propyl-5-[4-(trifluoromethoxy)phenyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is sourced from PubChem (CID 59469385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).