N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

C14H27F3IN5O3S — CID 111559615

About N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111559615) has the molecular formula C14H27F3IN5O3S and a molecular weight of 529.37 g/mol. Its IUPAC name is N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111559615
• Molecular Formula: C14H27F3IN5O3S
• Molecular Weight: 529.37 g/mol
• Exact Mass: 529.08
• IUPAC Name: N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(\NCCC(=O)N(C)C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
• InChI: InChI=1S/C14H26F3N5O3S.HI/c1-18-13(19-7-4-12(23)21(2)3)20-10-11-5-8-22(9-6-11)26(24,25)14(15,16)17;/h11H,4-10H2,1-3H3,(H2,18,19,20);1H
• InChIKey: QTZQSWWXQDICBY-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 94.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.37
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111559615) is N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I.

What is the InChIKey of N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is QTZQSWWXQDICBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O3S.HI/c1-18-13(19-7-4-12(23)21(2)3)20-10-11-5-8-22(9-6-11)26(24,25)14(15,16)17;/h11H,4-10H2,1-3H3,(H2,18,19,20);1H.

What are the key properties of N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 529.37 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111559615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).