2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone

C28H29F2N7O2 — CID 118378294

About 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 118378294) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
• PubChem CID: 118378294
• Molecular Formula: C28H29F2N7O2
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.24
• IUPAC Name: 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
• SMILES: Cc1nc(C)c(-c2nnc(-c3ccnc(C(C)C)n3)o2)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1
• InChI: InChI=1S/C28H29F2N7O2/c1-15(2)26-31-11-8-22(34-26)27-35-36-28(39-27)24-16(3)32-17(4)33-25(24)18-9-12-37(13-10-18)23(38)14-19-20(29)6-5-7-21(19)30/h5-8,11,15,18H,9-10,12-14H2,1-4H3
• InChIKey: KHIGSOGPCKEDRC-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 110.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 118378294) is 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone is Cc1nc(C)c(-c2nnc(-c3ccnc(C(C)C)n3)o2)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1.

What is the InChIKey of 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The InChIKey is KHIGSOGPCKEDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-15(2)26-31-11-8-22(34-26)27-35-36-28(39-27)24-16(3)32-17(4)33-25(24)18-9-12-37(13-10-18)23(38)14-19-20(29)6-5-7-21(19)30/h5-8,11,15,18H,9-10,12-14H2,1-4H3.

What are the key properties of 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 533.58 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118378294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).