[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone

C22H20F6N6O2 — CID 138624143

About [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone

[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone (PubChem CID 138624143) has the molecular formula C22H20F6N6O2 and a molecular weight of 514.43 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone
• PubChem CID: 138624143
• Molecular Formula: C22H20F6N6O2
• Molecular Weight: 514.43 g/mol
• Exact Mass: 514.16
• IUPAC Name: [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone
• SMILES: C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncc(F)cn2)C1COc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C22H20F6N6O2/c1-12-5-21(24,25)11-34(16(12)10-36-17-4-3-13(6-29-17)22(26,27)28)20(35)18-15(9-33(2)32-18)19-30-7-14(23)8-31-19/h3-4,6-9,12,16H,5,10-11H2,1-2H3/t12-,16?/m1/s1
• InChIKey: YFUZGMVCBUCESF-ZGTOLYCTSA-N
• XLogP: 3.99
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone (CID 138624143) is [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone.

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

The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncc(F)cn2)C1COc1ccc(C(F)(F)F)cn1.

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

The InChIKey is YFUZGMVCBUCESF-ZGTOLYCTSA-N. The full InChI is InChI=1S/C22H20F6N6O2/c1-12-5-21(24,25)11-34(16(12)10-36-17-4-3-13(6-29-17)22(26,27)28)20(35)18-15(9-33(2)32-18)19-30-7-14(23)8-31-19/h3-4,6-9,12,16H,5,10-11H2,1-2H3/t12-,16?/m1/s1.

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

[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone has a molecular weight of 514.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 138624143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).