[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone

C22H20F5N5O2S — CID 130341989

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

[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 130341989) has the molecular formula C22H20F5N5O2S and a molecular weight of 513.49 g/mol. Its IUPAC name is [5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
• PubChem CID: 130341989
• Molecular Formula: C22H20F5N5O2S
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.13
• IUPAC Name: [5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
• SMILES: Cc1nc(C(=O)N2CC(F)(F)CC(C)C2COc2ccc(C(F)(F)F)cn2)c(-c2ncccn2)s1
• InChI: InChI=1S/C22H20F5N5O2S/c1-12-8-21(23,24)11-32(15(12)10-34-16-5-4-14(9-30-16)22(25,26)27)20(33)17-18(35-13(2)31-17)19-28-6-3-7-29-19/h3-7,9,12,15H,8,10-11H2,1-2H3
• InChIKey: OHOBBXRDRWAMHG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 81.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone (CID 130341989) is [5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone.

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

The canonical SMILES for [5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CC(F)(F)CC(C)C2COc2ccc(C(F)(F)F)cn2)c(-c2ncccn2)s1.

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

The InChIKey is OHOBBXRDRWAMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N5O2S/c1-12-8-21(23,24)11-32(15(12)10-34-16-5-4-14(9-30-16)22(25,26)27)20(33)17-18(35-13(2)31-17)19-28-6-3-7-29-19/h3-7,9,12,15H,8,10-11H2,1-2H3.

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

[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 513.49 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 130341989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).