3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one

C18H27F3N4O2 — CID 118167016

About 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one

3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 118167016) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 118167016
• Molecular Formula: C18H27F3N4O2
• Molecular Weight: 388.43 g/mol
• Exact Mass: 388.21
• IUPAC Name: 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
• SMILES: CN1CCC(n2nccc2C2CCN(C(=O)C(C)(O)C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C18H27F3N4O2/c1-17(27,18(19,20)21)16(26)24-11-4-13(5-12-24)15-3-8-22-25(15)14-6-9-23(2)10-7-14/h3,8,13-14,27H,4-7,9-12H2,1-2H3
• InChIKey: RKQQCFCIGKTEFR-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.43
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one (CID 118167016) is 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one is CN1CCC(n2nccc2C2CCN(C(=O)C(C)(O)C(F)(F)F)CC2)CC1.

What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?

The InChIKey is RKQQCFCIGKTEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c1-17(27,18(19,20)21)16(26)24-11-4-13(5-12-24)15-3-8-22-25(15)14-6-9-23(2)10-7-14/h3,8,13-14,27H,4-7,9-12H2,1-2H3.

What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?

3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 388.43 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 118167016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).