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

C18H27F4IN4O2S — CID 111890268

IUPAC1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C18H26F4N4O2S.HI/c1-3-23-17(24-11-13-6-8-26(9-7-13)29(2,27)28)25-12-14-4-5-15(19)10-16(14)18(20,21)22;/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyGAGNZWLHNJLNHM-UHFFFAOYSA-N
MW566.40 g/mol
LogP3.19
Rot. Bonds6

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

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111890268) has the molecular formula C18H27F4IN4O2S and a molecular weight of 566.40 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111890268
Molecular FormulaC18H27F4IN4O2S
Molecular Weight566.40 g/mol
Exact Mass566.08
IUPAC Name1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C18H26F4N4O2S.HI/c1-3-23-17(24-11-13-6-8-26(9-7-13)29(2,27)28)25-12-14-4-5-15(19)10-16(14)18(20,21)22;/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyGAGNZWLHNJLNHM-UHFFFAOYSA-N
XLogP3.19
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide with MolForge

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

Launch Full Analysis

Related Compounds

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111890007
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111198033
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111890110
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111677829
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111889734
1-(cyclopropylmethyl)-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111868353
N-ethyl-2-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111889486
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111999856
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111903072
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111131064
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019956
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147496

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111890268) is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCC1CCN(S(C)(=O)=O)CC1.I.
What is the InChIKey of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is GAGNZWLHNJLNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4N4O2S.HI/c1-3-23-17(24-11-13-6-8-26(9-7-13)29(2,27)28)25-12-14-4-5-15(19)10-16(14)18(20,21)22;/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 566.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111890268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).