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

C24H22F6N4O2 — CID 130342094

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

[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone (PubChem CID 130342094) has the molecular formula C24H22F6N4O2 and a molecular weight of 512.45 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(4-fluorophenyl)-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-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone
• PubChem CID: 130342094
• Molecular Formula: C24H22F6N4O2
• Molecular Weight: 512.45 g/mol
• Exact Mass: 512.16
• IUPAC Name: [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone
• SMILES: C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ccc(F)cc2)C1COc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C24H22F6N4O2/c1-14-9-23(26,27)13-34(19(14)12-36-20-8-5-16(10-31-20)24(28,29)30)22(35)21-18(11-33(2)32-21)15-3-6-17(25)7-4-15/h3-8,10-11,14,19H,9,12-13H2,1-2H3/t14-,19?/m1/s1
• InChIKey: IZWJILUTYIOHTP-MJTSIZKDSA-N
• XLogP: 5.20
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(4-fluorophenyl)-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-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone (CID 130342094) is [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ccc(F)cc2)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-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone?

The InChIKey is IZWJILUTYIOHTP-MJTSIZKDSA-N. The full InChI is InChI=1S/C24H22F6N4O2/c1-14-9-23(26,27)13-34(19(14)12-36-20-8-5-16(10-31-20)24(28,29)30)22(35)21-18(11-33(2)32-21)15-3-6-17(25)7-4-15/h3-8,10-11,14,19H,9,12-13H2,1-2H3/t14-,19?/m1/s1.

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

[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone has a molecular weight of 512.45 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 130342094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).