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

C33H34F3N5O5 — CID 162561679

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

3-[2-[4-[[2-(2-aminoethenyl)-6-oxo-4-propyl-1-[4-(3,3,3-trifluoro-2-oxopropoxy)cyclohexyl]pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 162561679) has the molecular formula C33H34F3N5O5 and a molecular weight of 637.66 g/mol. Its IUPAC name is 3-[2-[4-[[2-(2-aminoethenyl)-6-oxo-4-propyl-1-[4-(3,3,3-trifluoro-2-oxopropoxy)cyclohexyl]pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[4-[[2-(2-aminoethenyl)-6-oxo-4-propyl-1-[4-(3,3,3-trifluoro-2-oxopropoxy)cyclohexyl]pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 162561679
• Molecular Formula: C33H34F3N5O5
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.25
• IUPAC Name: 3-[2-[4-[[2-(2-aminoethenyl)-6-oxo-4-propyl-1-[4-(3,3,3-trifluoro-2-oxopropoxy)cyclohexyl]pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCc1nc(C=CN)n(C2CCC(OCC(=O)C(F)(F)F)CC2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C33H34F3N5O5/c1-2-5-27-26(18-20-8-10-21(11-9-20)24-6-3-4-7-25(24)30-39-32(44)46-40-30)31(43)41(29(38-27)16-17-37)22-12-14-23(15-13-22)45-19-28(42)33(34,35)36/h3-4,6-11,16-17,22-23H,2,5,12-15,18-19,37H2,1H3,(H,39,40,44)
• InChIKey: UAPPWTDDHAGWSR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 146.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-[[2-(2-aminoethenyl)-6-oxo-4-propyl-1-[4-(3,3,3-trifluoro-2-oxopropoxy)cyclohexyl]pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 162561679) is 3-[2-[4-[[2-(2-aminoethenyl)-6-oxo-4-propyl-1-[4-(3,3,3-trifluoro-2-oxopropoxy)cyclohexyl]pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[2-[4-[[2-(2-aminoethenyl)-6-oxo-4-propyl-1-[4-(3,3,3-trifluoro-2-oxopropoxy)cyclohexyl]pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCc1nc(C=CN)n(C2CCC(OCC(=O)C(F)(F)F)CC2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.

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

The InChIKey is UAPPWTDDHAGWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O5/c1-2-5-27-26(18-20-8-10-21(11-9-20)24-6-3-4-7-25(24)30-39-32(44)46-40-30)31(43)41(29(38-27)16-17-37)22-12-14-23(15-13-22)45-19-28(42)33(34,35)36/h3-4,6-11,16-17,22-23H,2,5,12-15,18-19,37H2,1H3,(H,39,40,44).

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

3-[2-[4-[[2-(2-aminoethenyl)-6-oxo-4-propyl-1-[4-(3,3,3-trifluoro-2-oxopropoxy)cyclohexyl]pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 637.66 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[2-(2-aminoethenyl)-6-oxo-4-propyl-1-[4-(3,3,3-trifluoro-2-oxopropoxy)cyclohexyl]pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 162561679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).