methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C17H21F4N3O2 — CID 111253375

IUPACmethyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NCc1ccc(F)cc1C(F)(F)F)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H21F4N3O2/c1-22-16(24-7-5-11(6-8-24)15(25)26-2)23-10-12-3-4-13(18)9-14(12)17(19,20)21/h3-4,9,11H,5-8,10H2,1-2H3,(H,22,23)
InChIKeyQVZXRXAJVVGSOR-UHFFFAOYSA-N
MW375.37 g/mol
LogP2.80
Rot. Bonds3

About methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253375) has the molecular formula C17H21F4N3O2 and a molecular weight of 375.37 g/mol. Its IUPAC name is methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111253375
Molecular FormulaC17H21F4N3O2
Molecular Weight375.37 g/mol
Exact Mass375.16
IUPAC Namemethyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NCc1ccc(F)cc1C(F)(F)F)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H21F4N3O2/c1-22-16(24-7-5-11(6-8-24)15(25)26-2)23-10-12-3-4-13(18)9-14(12)17(19,20)21/h3-4,9,11H,5-8,10H2,1-2H3,(H,22,23)
InChIKeyQVZXRXAJVVGSOR-UHFFFAOYSA-N
XLogP2.80
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate 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

methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255138
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934849
methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253585
methyl 1-[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980104
methyl 1-[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253565
methyl 1-[N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252162
methyl 1-[N'-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253871
methyl 1-[N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119131171
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
methyl 1-[N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254225
methyl 1-[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253826

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111253375) is methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(/NCc1ccc(F)cc1C(F)(F)F)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is QVZXRXAJVVGSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4N3O2/c1-22-16(24-7-5-11(6-8-24)15(25)26-2)23-10-12-3-4-13(18)9-14(12)17(19,20)21/h3-4,9,11H,5-8,10H2,1-2H3,(H,22,23).
What are the key properties of methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 375.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).