3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

C21H30F2N2O2 — CID 56748642

About 3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 56748642) has the molecular formula C21H30F2N2O2 and a molecular weight of 380.48 g/mol. Its IUPAC name is 3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

• Compound Name: 3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
• PubChem CID: 56748642
• Molecular Formula: C21H30F2N2O2
• Molecular Weight: 380.48 g/mol
• Exact Mass: 380.23
• IUPAC Name: 3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
• SMILES: CC(C)c1ccc(CN2CCCC(O)(CN3CCC(F)(F)CC3)C2=O)cc1
• InChI: InChI=1S/C21H30F2N2O2/c1-16(2)18-6-4-17(5-7-18)14-25-11-3-8-20(27,19(25)26)15-24-12-9-21(22,23)10-13-24/h4-7,16,27H,3,8-15H2,1-2H3
• InChIKey: JUFDWTMRMOYIIN-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 56748642) is 3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

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

The canonical SMILES for 3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is CC(C)c1ccc(CN2CCCC(O)(CN3CCC(F)(F)CC3)C2=O)cc1.

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

The InChIKey is JUFDWTMRMOYIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O2/c1-16(2)18-6-4-17(5-7-18)14-25-11-3-8-20(27,19(25)26)15-24-12-9-21(22,23)10-13-24/h4-7,16,27H,3,8-15H2,1-2H3.

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

3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one has a molecular weight of 380.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 56748642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).