methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate

C15H27F3N4O2 — CID 111254061

IUPACmethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C15H27F3N4O2/c1-19-14(20-7-4-8-21(2)11-15(16,17)18)22-9-5-12(6-10-22)13(23)24-3/h12H,4-11H2,1-3H3,(H,19,20)
InChIKeyZVFHBVYAUKLSEA-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.33
Rot. Bonds6

About methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254061) has the molecular formula C15H27F3N4O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111254061
Molecular FormulaC15H27F3N4O2
Molecular Weight352.40 g/mol
Exact Mass352.21
IUPAC Namemethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C15H27F3N4O2/c1-19-14(20-7-4-8-21(2)11-15(16,17)18)22-9-5-12(6-10-22)13(23)24-3/h12H,4-11H2,1-3H3,(H,19,20)
InChIKeyZVFHBVYAUKLSEA-UHFFFAOYSA-N
XLogP1.33
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Piperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate
CID 172842578
methyl 4-methyl-1-[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]pyrrolidine-3-carboxylate;hydroiodide
CID 109631567
methyl 4-methyl-1-[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]pyrrolidine-3-carboxylate
CID 109631568
methyl 1-[N-ethyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]-4-methylpyrrolidine-3-carboxylate;hydroiodide
CID 109633260
methyl 1-[N-ethyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]-4-methylpyrrolidine-3-carboxylate
CID 109633261
ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155001
ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155002
ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155343
ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155344
ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155383
ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155384
ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155471

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate (CID 111254061) is methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCCCN(C)CC(F)(F)F)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ZVFHBVYAUKLSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O2/c1-19-14(20-7-4-8-21(2)11-15(16,17)18)22-9-5-12(6-10-22)13(23)24-3/h12H,4-11H2,1-3H3,(H,19,20).
What are the key properties of methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 352.40 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).