N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

C16H31F3IN5O3S — CID 111559191

About N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111559191) has the molecular formula C16H31F3IN5O3S and a molecular weight of 557.42 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111559191
• Molecular Formula: C16H31F3IN5O3S
• Molecular Weight: 557.42 g/mol
• Exact Mass: 557.11
• IUPAC Name: N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: CCC(C)NC(=O)CCN/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
• InChI: InChI=1S/C16H30F3N5O3S.HI/c1-4-12(2)23-14(25)5-8-21-15(20-3)22-11-13-6-9-24(10-7-13)28(26,27)16(17,18)19;/h12-13H,4-11H2,1-3H3,(H,23,25)(H2,20,21,22);1H
• InChIKey: HWUNZJCCYXSIIS-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 102.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.42
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
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-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111559191) is N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCC(C)NC(=O)CCN/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I.

What is the InChIKey of N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is HWUNZJCCYXSIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O3S.HI/c1-4-12(2)23-14(25)5-8-21-15(20-3)22-11-13-6-9-24(10-7-13)28(26,27)16(17,18)19;/h12-13H,4-11H2,1-3H3,(H,23,25)(H2,20,21,22);1H.

What are the key properties of N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 557.42 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111559191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).