3-[2-[4-[[4-methyl-6-oxo-2-propyl-5-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C34H29F3N6O4 — CID 153392657

About 3-[2-[4-[[4-methyl-6-oxo-2-propyl-5-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[4-methyl-6-oxo-2-propyl-5-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 153392657) has the molecular formula C34H29F3N6O4 and a molecular weight of 642.64 g/mol. Its IUPAC name is 3-[2-[4-[[4-methyl-6-oxo-2-propyl-5-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[4-[[4-methyl-6-oxo-2-propyl-5-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 153392657
• Molecular Formula: C34H29F3N6O4
• Molecular Weight: 642.64 g/mol
• Exact Mass: 642.22
• IUPAC Name: 3-[2-[4-[[4-methyl-6-oxo-2-propyl-5-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCc1nc(C)c(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C34H29F3N6O4/c1-3-7-29-38-20(2)27(18-30-39-28(41-46-30)17-22-8-6-9-24(16-22)34(35,36)37)32(44)43(29)19-21-12-14-23(15-13-21)25-10-4-5-11-26(25)31-40-33(45)47-42-31/h4-6,8-16H,3,7,17-19H2,1-2H3,(H,40,42,45)
• InChIKey: GASZVMVDKWGYHI-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 132.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.64
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-[[4-methyl-6-oxo-2-propyl-5-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 153392657) is 3-[2-[4-[[4-methyl-6-oxo-2-propyl-5-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[2-[4-[[4-methyl-6-oxo-2-propyl-5-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCc1nc(C)c(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.

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

The InChIKey is GASZVMVDKWGYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N6O4/c1-3-7-29-38-20(2)27(18-30-39-28(41-46-30)17-22-8-6-9-24(16-22)34(35,36)37)32(44)43(29)19-21-12-14-23(15-13-21)25-10-4-5-11-26(25)31-40-33(45)47-42-31/h4-6,8-16H,3,7,17-19H2,1-2H3,(H,40,42,45).

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

3-[2-[4-[[4-methyl-6-oxo-2-propyl-5-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 642.64 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[4-methyl-6-oxo-2-propyl-5-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 153392657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).