1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C21H26F4N6 — CID 111890161

IUPAC1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H26F4N6/c1-26-20(29-14-16-4-5-17(22)11-18(16)21(23,24)25)28-13-15-3-6-19(27-12-15)31-9-7-30(2)8-10-31/h3-6,11-12H,7-10,13-14H2,1-2H3,(H2,26,28,29)
InChIKeyJJJYSVGISVTRAG-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.86
Rot. Bonds5

About 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111890161) has the molecular formula C21H26F4N6 and a molecular weight of 438.47 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111890161
Molecular FormulaC21H26F4N6
Molecular Weight438.47 g/mol
Exact Mass438.22
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H26F4N6/c1-26-20(29-14-16-4-5-17(22)11-18(16)21(23,24)25)28-13-15-3-6-19(27-12-15)31-9-7-30(2)8-10-31/h3-6,11-12H,7-10,13-14H2,1-2H3,(H2,26,28,29)
InChIKeyJJJYSVGISVTRAG-UHFFFAOYSA-N
XLogP2.86
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119149529
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471963
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268202
1-benzyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110954761
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
CID 111180921
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111843381
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111177135
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232712
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111307682
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111648775
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411252
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111875213

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111890161) is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is C/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is JJJYSVGISVTRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N6/c1-26-20(29-14-16-4-5-17(22)11-18(16)21(23,24)25)28-13-15-3-6-19(27-12-15)31-9-7-30(2)8-10-31/h3-6,11-12H,7-10,13-14H2,1-2H3,(H2,26,28,29).
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 438.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111890161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).