N'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide

C21H26F3IN4O2 — CID 109427182

IUPACN'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccnc1OCC(F)(F)F)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H25F3N4O2.HI/c1-25-20(27-14-16-6-5-11-26-19(16)29-15-21(22,23)24)28-12-9-18(10-13-28)30-17-7-3-2-4-8-17;/h2-8,11,18H,9-10,12-15H2,1H3,(H,25,27);1H
InChIKeyYPIVLOHQHBVRNZ-UHFFFAOYSA-N
MW550.36 g/mol
LogP4.26
Rot. Bonds6

About N'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide

N'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109427182) has the molecular formula C21H26F3IN4O2 and a molecular weight of 550.36 g/mol. Its IUPAC name is N'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109427182
Molecular FormulaC21H26F3IN4O2
Molecular Weight550.36 g/mol
Exact Mass550.11
IUPAC NameN'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccnc1OCC(F)(F)F)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H25F3N4O2.HI/c1-25-20(27-14-16-6-5-11-26-19(16)29-15-21(22,23)24)28-12-9-18(10-13-28)30-17-7-3-2-4-8-17;/h2-8,11,18H,9-10,12-15H2,1H3,(H,25,27);1H
InChIKeyYPIVLOHQHBVRNZ-UHFFFAOYSA-N
XLogP4.26
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.36
LogP ≤ 54.26
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'}

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Related Compounds

4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959802
4-(3-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111291140
ethyl 4-[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163542
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111746537
N-[(2-ethoxy-3-pyridinyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210891
N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425821
N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983370
N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide
CID 109488885
N'-methyl-2-(2-methylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide
CID 109480828
N-(2,2-difluoroethyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426691
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111867448
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425927

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 109427182) is N'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccnc1OCC(F)(F)F)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is YPIVLOHQHBVRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2.HI/c1-25-20(27-14-16-6-5-11-26-19(16)29-15-21(22,23)24)28-12-9-18(10-13-28)30-17-7-3-2-4-8-17;/h2-8,11,18H,9-10,12-15H2,1H3,(H,25,27);1H.
What are the key properties of N'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide?
N'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 550.36 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109427182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).