2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide

C25H32F3N3O — CID 42593150

About 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide

2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide (PubChem CID 42593150) has the molecular formula C25H32F3N3O and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide
• PubChem CID: 42593150
• Molecular Formula: C25H32F3N3O
• Molecular Weight: 447.55 g/mol
• Exact Mass: 447.25
• IUPAC Name: 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide
• SMILES: CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1c(F)cccc1F
• InChI: InChI=1S/C25H32F3N3O/c1-29(2)13-14-31(25(32)15-21-23(27)10-5-11-24(21)28)17-19-7-6-12-30(16-19)18-20-8-3-4-9-22(20)26/h3-5,8-11,19H,6-7,12-18H2,1-2H3/t19-/m0/s1
• InChIKey: CIXNDPRINDYQIF-IBGZPJMESA-N
• XLogP: 3.95
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide?

The IUPAC name of 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide (CID 42593150) is 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide.

What is the SMILES notation for 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide?

The canonical SMILES for 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide is CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1c(F)cccc1F.

What is the InChIKey of 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide?

The InChIKey is CIXNDPRINDYQIF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32F3N3O/c1-29(2)13-14-31(25(32)15-21-23(27)10-5-11-24(21)28)17-19-7-6-12-30(16-19)18-20-8-3-4-9-22(20)26/h3-5,8-11,19H,6-7,12-18H2,1-2H3/t19-/m0/s1.

What are the key properties of 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide?

2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide has a molecular weight of 447.55 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 42593150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).