4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine

C22H22F2N8O3 — CID 118332728

About 4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine

4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine (PubChem CID 118332728) has the molecular formula C22H22F2N8O3 and a molecular weight of 484.47 g/mol. Its IUPAC name is 4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine
• PubChem CID: 118332728
• Molecular Formula: C22H22F2N8O3
• Molecular Weight: 484.47 g/mol
• Exact Mass: 484.18
• IUPAC Name: 4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine
• SMILES: Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCOCC2)n1
• InChI: InChI=1S/C22H22F2N8O3/c1-14-26-19(20-28-18(30-35-20)15-3-5-17(6-4-15)34-22(2,23)24)29-32(14)13-16-7-8-25-21(27-16)31-9-11-33-12-10-31/h3-8H,9-13H2,1-2H3
• InChIKey: YJQSAWBAGWSEEM-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 117.11 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.47
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine?

The IUPAC name of 4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine (CID 118332728) is 4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine.

What is the SMILES notation for 4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine?

The canonical SMILES for 4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine is Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCOCC2)n1.

What is the InChIKey of 4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine?

The InChIKey is YJQSAWBAGWSEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O3/c1-14-26-19(20-28-18(30-35-20)15-3-5-17(6-4-15)34-22(2,23)24)29-32(14)13-16-7-8-25-21(27-16)31-9-11-33-12-10-31/h3-8H,9-13H2,1-2H3.

What are the key properties of 4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine?

4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine has a molecular weight of 484.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 118332728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).