ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C16H28F3IN4O2 — CID 110993522

IUPACethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N\C)NC2CCN(CC(F)(F)F)C2)C1.I
InChIInChI=1S/C16H27F3N4O2.HI/c1-3-25-14(24)12-5-4-7-23(9-12)15(20-2)21-13-6-8-22(10-13)11-16(17,18)19;/h12-13H,3-11H2,1-2H3,(H,20,21);1H
InChIKeySKDUKUXWSAHPLI-UHFFFAOYSA-N
MW492.32 g/mol
LogP2.09
Rot. Bonds4

About ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993522) has the molecular formula C16H28F3IN4O2 and a molecular weight of 492.32 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993522
Molecular FormulaC16H28F3IN4O2
Molecular Weight492.32 g/mol
Exact Mass492.12
IUPAC Nameethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N\C)NC2CCN(CC(F)(F)F)C2)C1.I
InChIInChI=1S/C16H27F3N4O2.HI/c1-3-25-14(24)12-5-4-7-23(9-12)15(20-2)21-13-6-8-22(10-13)11-16(17,18)19;/h12-13H,3-11H2,1-2H3,(H,20,21);1H
InChIKeySKDUKUXWSAHPLI-UHFFFAOYSA-N
XLogP2.09
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-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 (3S)-1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109848609
ethyl (3S)-1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-3-carboxylate
CID 109848610
ethyl (3S)-1-[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109848645
ethyl (3S)-1-[N-ethyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109848703
ethyl (3R)-1-[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 109848847
ethyl (3R)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 109848875
ethyl (3R)-1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109849103
ethyl (3R)-1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 109849104
ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993316
ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993317
ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993318
ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993319

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993522) is ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N\C)NC2CCN(CC(F)(F)F)C2)C1.I.
What is the InChIKey of ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is SKDUKUXWSAHPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4O2.HI/c1-3-25-14(24)12-5-4-7-23(9-12)15(20-2)21-13-6-8-22(10-13)11-16(17,18)19;/h12-13H,3-11H2,1-2H3,(H,20,21);1H.
What are the key properties of ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 492.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).