tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate

C22H26F5N7O4 — CID 165395287

About tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate (PubChem CID 165395287) has the molecular formula C22H26F5N7O4 and a molecular weight of 547.49 g/mol. Its IUPAC name is tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate
• PubChem CID: 165395287
• Molecular Formula: C22H26F5N7O4
• Molecular Weight: 547.49 g/mol
• Exact Mass: 547.20
• IUPAC Name: tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate
• SMILES: C[C@H]1CCN1c1nc(-c2noc(C(F)(F)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc(C(F)(F)F)n1
• InChI: InChI=1S/C22H26F5N7O4/c1-12-5-6-34(12)18-28-13(11-14(29-18)22(25,26)27)15-30-16(38-31-15)21(23,24)17(35)32-7-9-33(10-8-32)19(36)37-20(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1
• InChIKey: WETDOJXXMGZLKJ-LBPRGKRZSA-N
• XLogP: 3.32
• TPSA: 117.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate (CID 165395287) is tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate is C[C@H]1CCN1c1nc(-c2noc(C(F)(F)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc(C(F)(F)F)n1.

What is the InChIKey of tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate?

The InChIKey is WETDOJXXMGZLKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H26F5N7O4/c1-12-5-6-34(12)18-28-13(11-14(29-18)22(25,26)27)15-30-16(38-31-15)21(23,24)17(35)32-7-9-33(10-8-32)19(36)37-20(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1.

What are the key properties of tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate?

tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 547.49 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 165395287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).