1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide

C22H28F3IN6O — CID 111420654

About 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide

1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111420654) has the molecular formula C22H28F3IN6O and a molecular weight of 576.41 g/mol. Its IUPAC name is 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• PubChem CID: 111420654
• Molecular Formula: C22H28F3IN6O
• Molecular Weight: 576.41 g/mol
• Exact Mass: 576.13
• IUPAC Name: 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1cccnc1N1CCC(C(N)=O)CC1.I
• InChI: InChI=1S/C22H27F3N6O.HI/c1-27-21(29-13-15-4-6-18(7-5-15)22(23,24)25)30-14-17-3-2-10-28-20(17)31-11-8-16(9-12-31)19(26)32;/h2-7,10,16H,8-9,11-14H2,1H3,(H2,26,32)(H2,27,29,30);1H
• InChIKey: LPILUGBGHVJQTL-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 95.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.41
LogP ≤ 5	3.29
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 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (CID 111420654) is 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

What is the SMILES notation for 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The canonical SMILES for 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is C/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1cccnc1N1CCC(C(N)=O)CC1.I.

What is the InChIKey of 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The InChIKey is LPILUGBGHVJQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O.HI/c1-27-21(29-13-15-4-6-18(7-5-15)22(23,24)25)30-14-17-3-2-10-28-20(17)31-11-8-16(9-12-31)19(26)32;/h2-7,10,16H,8-9,11-14H2,1H3,(H2,26,32)(H2,27,29,30);1H.

What are the key properties of 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 576.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111420654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).