2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone

C21H26FN3O — CID 95810466

About 2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone

2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 95810466) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
• PubChem CID: 95810466
• Molecular Formula: C21H26FN3O
• Molecular Weight: 355.46 g/mol
• Exact Mass: 355.21
• IUPAC Name: 2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
• SMILES: CN(C)CC(=O)N1CCC[C@H](c2cccc(Cc3cccc(F)c3)n2)C1
• InChI: InChI=1S/C21H26FN3O/c1-24(2)15-21(26)25-11-5-7-17(14-25)20-10-4-9-19(23-20)13-16-6-3-8-18(22)12-16/h3-4,6,8-10,12,17H,5,7,11,13-15H2,1-2H3/t17-/m0/s1
• InChIKey: BQKKQHKHIVJCIV-KRWDZBQOSA-N
• XLogP: 3.08
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.46
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone (CID 95810466) is 2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone is CN(C)CC(=O)N1CCC[C@H](c2cccc(Cc3cccc(F)c3)n2)C1.

What is the InChIKey of 2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone?

The InChIKey is BQKKQHKHIVJCIV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-24(2)15-21(26)25-11-5-7-17(14-25)20-10-4-9-19(23-20)13-16-6-3-8-18(22)12-16/h3-4,6,8-10,12,17H,5,7,11,13-15H2,1-2H3/t17-/m0/s1.

What are the key properties of 2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone?

2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 355.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[(3S)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95810466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).