[(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

C21H20F5N7O2 — CID 130298567

About [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

[(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (PubChem CID 130298567) has the molecular formula C21H20F5N7O2 and a molecular weight of 497.43 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
• PubChem CID: 130298567
• Molecular Formula: C21H20F5N7O2
• Molecular Weight: 497.43 g/mol
• Exact Mass: 497.16
• IUPAC Name: [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
• SMILES: C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)[C@@H]1COc1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C21H20F5N7O2/c1-12-6-20(22,23)11-33(15(12)10-35-19-29-7-13(8-30-19)21(24,25)26)18(34)16-14(9-32(2)31-16)17-27-4-3-5-28-17/h3-5,7-9,12,15H,6,10-11H2,1-2H3/t12-,15-/m1/s1
• InChIKey: PUQHLHMBSDYIIJ-IUODEOHRSA-N
• XLogP: 3.25
• TPSA: 98.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.43
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

The IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (CID 130298567) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

What is the SMILES notation for [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

The canonical SMILES for [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)[C@@H]1COc1ncc(C(F)(F)F)cn1.

What is the InChIKey of [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

The InChIKey is PUQHLHMBSDYIIJ-IUODEOHRSA-N. The full InChI is InChI=1S/C21H20F5N7O2/c1-12-6-20(22,23)11-33(15(12)10-35-19-29-7-13(8-30-19)21(24,25)26)18(34)16-14(9-32(2)31-16)17-27-4-3-5-28-17/h3-5,7-9,12,15H,6,10-11H2,1-2H3/t12-,15-/m1/s1.

What are the key properties of [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

[(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone has a molecular weight of 497.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 130298567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).