2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide

C20H29F3IN5O2 — CID 110044464

About 2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide

2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide (PubChem CID 110044464) has the molecular formula C20H29F3IN5O2 and a molecular weight of 555.38 g/mol. Its IUPAC name is 2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
• PubChem CID: 110044464
• Molecular Formula: C20H29F3IN5O2
• Molecular Weight: 555.38 g/mol
• Exact Mass: 555.13
• IUPAC Name: 2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
• SMILES: CN(C)C(=O)CN/C(=N\Cc1cccc(C(F)(F)F)c1)N1CCCC(CC(N)=O)C1.I
• InChI: InChI=1S/C20H28F3N5O2.HI/c1-27(2)18(30)12-26-19(28-8-4-6-15(13-28)10-17(24)29)25-11-14-5-3-7-16(9-14)20(21,22)23;/h3,5,7,9,15H,4,6,8,10-13H2,1-2H3,(H2,24,29)(H,25,26);1H
• InChIKey: NPCVDBYFMOBWNU-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 91.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.38
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide?

The IUPAC name of 2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide (CID 110044464) is 2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide.

What is the SMILES notation for 2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide?

The canonical SMILES for 2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1cccc(C(F)(F)F)c1)N1CCCC(CC(N)=O)C1.I.

What is the InChIKey of 2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide?

The InChIKey is NPCVDBYFMOBWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O2.HI/c1-27(2)18(30)12-26-19(28-8-4-6-15(13-28)10-17(24)29)25-11-14-5-3-7-16(9-14)20(21,22)23;/h3,5,7,9,15H,4,6,8,10-13H2,1-2H3,(H2,24,29)(H,25,26);1H.

What are the key properties of 2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide?

2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide has a molecular weight of 555.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide is sourced from PubChem (CID 110044464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).