ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C17H23F4IN4O2 — CID 111044997

IUPACethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(F)cc2C(F)(F)F)CC1.I
InChIInChI=1S/C17H22F4N4O2.HI/c1-2-27-16(26)25-7-5-13(6-8-25)24-15(22)23-10-11-3-4-12(18)9-14(11)17(19,20)21;/h3-4,9,13H,2,5-8,10H2,1H3,(H3,22,23,24);1H
InChIKeyBKMZINZNXUORAD-UHFFFAOYSA-N
MW518.29 g/mol
LogP3.49
Rot. Bonds4

About ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111044997) has the molecular formula C17H23F4IN4O2 and a molecular weight of 518.29 g/mol. Its IUPAC name is ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111044997
Molecular FormulaC17H23F4IN4O2
Molecular Weight518.29 g/mol
Exact Mass518.08
IUPAC Nameethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(F)cc2C(F)(F)F)CC1.I
InChIInChI=1S/C17H22F4N4O2.HI/c1-2-27-16(26)25-7-5-13(6-8-25)24-15(22)23-10-11-3-4-12(18)9-14(11)17(19,20)21;/h3-4,9,13H,2,5-8,10H2,1H3,(H3,22,23,24);1H
InChIKeyBKMZINZNXUORAD-UHFFFAOYSA-N
XLogP3.49
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.29
LogP ≤ 53.49
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 ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;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

ethyl 4-[[N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111800979
ethyl 4-[[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111051625
ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111808698
ethyl 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
ethyl 4-[[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038534
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090312
ethyl 4-[[N'-[(4-bromo-2-chlorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111084619
ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111821529
ethyl 4-[[N'-[[2-(ethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054216
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111036680
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111036679

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111044997) is ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(F)cc2C(F)(F)F)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is BKMZINZNXUORAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N4O2.HI/c1-2-27-16(26)25-7-5-13(6-8-25)24-15(22)23-10-11-3-4-12(18)9-14(11)17(19,20)21;/h3-4,9,13H,2,5-8,10H2,1H3,(H3,22,23,24);1H.
What are the key properties of ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 518.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111044997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).