2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone

C27H32F3N5O2 — CID 159065252

About 2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone

2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone (PubChem CID 159065252) has the molecular formula C27H32F3N5O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
• PubChem CID: 159065252
• Molecular Formula: C27H32F3N5O2
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.25
• IUPAC Name: 2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
• SMILES: Cc1cc(CC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cnc1C1CCN(CC(C)(C)O)CC1
• InChI: InChI=1S/C27H32F3N5O2/c1-17-11-19(13-32-25(17)20-7-9-34(10-8-20)16-26(3,4)37)12-23(36)22-15-33-35(18(22)2)24-6-5-21(14-31-24)27(28,29)30/h5-6,11,13-15,20,37H,7-10,12,16H2,1-4H3
• InChIKey: JYYXYXBESBIMKC-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?

The IUPAC name of 2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone (CID 159065252) is 2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone.

What is the SMILES notation for 2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?

The canonical SMILES for 2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone is Cc1cc(CC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cnc1C1CCN(CC(C)(C)O)CC1.

What is the InChIKey of 2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?

The InChIKey is JYYXYXBESBIMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O2/c1-17-11-19(13-32-25(17)20-7-9-34(10-8-20)16-26(3,4)37)12-23(36)22-15-33-35(18(22)2)24-6-5-21(14-31-24)27(28,29)30/h5-6,11,13-15,20,37H,7-10,12,16H2,1-4H3.

What are the key properties of 2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?

2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone has a molecular weight of 515.58 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 159065252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).