2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C22H29F3IN5 — CID 111296006

About 2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111296006) has the molecular formula C22H29F3IN5 and a molecular weight of 547.41 g/mol. Its IUPAC name is 2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
• PubChem CID: 111296006
• Molecular Formula: C22H29F3IN5
• Molecular Weight: 547.41 g/mol
• Exact Mass: 547.14
• IUPAC Name: 2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1ccnc(N2CCCCC2)c1.I
• InChI: InChI=1S/C22H28F3N5.HI/c1-26-21(28-12-9-17-5-7-19(8-6-17)22(23,24)25)29-16-18-10-11-27-20(15-18)30-13-3-2-4-14-30;/h5-8,10-11,15H,2-4,9,12-14,16H2,1H3,(H2,26,28,29);1H
• InChIKey: DQQMWRURKJRNKS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 52.55 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	547.41
LogP ≤ 5	4.62
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-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111296006) is 2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1ccnc(N2CCCCC2)c1.I.

What is the InChIKey of 2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

The InChIKey is DQQMWRURKJRNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5.HI/c1-26-21(28-12-9-17-5-7-19(8-6-17)22(23,24)25)29-16-18-10-11-27-20(15-18)30-13-3-2-4-14-30;/h5-8,10-11,15H,2-4,9,12-14,16H2,1H3,(H2,26,28,29);1H.

What are the key properties of 2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 547.41 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111296006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).