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

C24H23F5N4O2 — CID 130342119

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

[(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone (PubChem CID 130342119) has the molecular formula C24H23F5N4O2 and a molecular weight of 494.46 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone
• PubChem CID: 130342119
• Molecular Formula: C24H23F5N4O2
• Molecular Weight: 494.46 g/mol
• Exact Mass: 494.17
• IUPAC Name: [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone
• SMILES: C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ccccc2)[C@@H]1COc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C24H23F5N4O2/c1-15-10-23(25,26)14-33(19(15)13-35-20-9-8-17(11-30-20)24(27,28)29)22(34)21-18(12-32(2)31-21)16-6-4-3-5-7-16/h3-9,11-12,15,19H,10,13-14H2,1-2H3/t15-,19-/m1/s1
• InChIKey: OJTULGBVWRQMTC-DNVCBOLYSA-N
• XLogP: 5.07
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.46
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone (CID 130342119) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone.

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

The canonical SMILES for [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ccccc2)[C@@H]1COc1ccc(C(F)(F)F)cn1.

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

The InChIKey is OJTULGBVWRQMTC-DNVCBOLYSA-N. The full InChI is InChI=1S/C24H23F5N4O2/c1-15-10-23(25,26)14-33(19(15)13-35-20-9-8-17(11-30-20)24(27,28)29)22(34)21-18(12-32(2)31-21)16-6-4-3-5-7-16/h3-9,11-12,15,19H,10,13-14H2,1-2H3/t15-,19-/m1/s1.

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

[(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone has a molecular weight of 494.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 130342119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).