4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide

C17H26F3IN6 — CID 119152065

IUPAC4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1CCCC(C(F)(F)F)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H25F3N6.HI/c18-17(19,20)14-4-1-3-13(11-14)12-24-15(21)25-7-9-26(10-8-25)16-22-5-2-6-23-16;/h2,5-6,13-14H,1,3-4,7-12H2,(H2,21,24);1H
InChIKeyXBIMHQQVWQBHNN-UHFFFAOYSA-N
MW498.34 g/mol
LogP2.90
Rot. Bonds3

About 4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119152065) has the molecular formula C17H26F3IN6 and a molecular weight of 498.34 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID119152065
Molecular FormulaC17H26F3IN6
Molecular Weight498.34 g/mol
Exact Mass498.12
IUPAC Name4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1CCCC(C(F)(F)F)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H25F3N6.HI/c18-17(19,20)14-4-1-3-13(11-14)12-24-15(21)25-7-9-26(10-8-25)16-22-5-2-6-23-16;/h2,5-6,13-14H,1,3-4,7-12H2,(H2,21,24);1H
InChIKeyXBIMHQQVWQBHNN-UHFFFAOYSA-N
XLogP2.90
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 119152065) is 4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC1CCCC(C(F)(F)F)C1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XBIMHQQVWQBHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N6.HI/c18-17(19,20)14-4-1-3-13(11-14)12-24-15(21)25-7-9-26(10-8-25)16-22-5-2-6-23-16;/h2,5-6,13-14H,1,3-4,7-12H2,(H2,21,24);1H.
What are the key properties of 4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 498.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119152065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).