1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone

C16H24F2N4O2 — CID 124984316

About 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone

1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone (PubChem CID 124984316) has the molecular formula C16H24F2N4O2 and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
• PubChem CID: 124984316
• Molecular Formula: C16H24F2N4O2
• Molecular Weight: 342.39 g/mol
• Exact Mass: 342.19
• IUPAC Name: 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
• SMILES: Cc1nccn1CC(=O)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1
• InChI: InChI=1S/C16H24F2N4O2/c1-13-19-5-9-21(13)10-14(23)22-8-2-15(24,12-22)11-20-6-3-16(17,18)4-7-20/h5,9,24H,2-4,6-8,10-12H2,1H3/t15-/m0/s1
• InChIKey: NJWNLBAZINRSLJ-HNNXBMFYSA-N
• XLogP: 0.89
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.39
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone?

The IUPAC name of 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone (CID 124984316) is 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone.

What is the SMILES notation for 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone?

The canonical SMILES for 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone is Cc1nccn1CC(=O)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1.

What is the InChIKey of 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone?

The InChIKey is NJWNLBAZINRSLJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24F2N4O2/c1-13-19-5-9-21(13)10-14(23)22-8-2-15(24,12-22)11-20-6-3-16(17,18)4-7-20/h5,9,24H,2-4,6-8,10-12H2,1H3/t15-/m0/s1.

What are the key properties of 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone?

1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone has a molecular weight of 342.39 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone is sourced from PubChem (CID 124984316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).