N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide

C19H28F3IN4 — CID 111065449

IUPACN-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESFC(F)(F)CN1CCC(C/N=C(/Nc2ccccc2)N2CCCCC2)C1.I
InChIInChI=1S/C19H27F3N4.HI/c20-19(21,22)15-25-12-9-16(14-25)13-23-18(26-10-5-2-6-11-26)24-17-7-3-1-4-8-17;/h1,3-4,7-8,16H,2,5-6,9-15H2,(H,23,24);1H
InChIKeyUOEQSAWYPYRKKO-UHFFFAOYSA-N
MW496.36 g/mol
LogP4.44
Rot. Bonds4

About N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide

N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111065449) has the molecular formula C19H28F3IN4 and a molecular weight of 496.36 g/mol. Its IUPAC name is N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111065449
Molecular FormulaC19H28F3IN4
Molecular Weight496.36 g/mol
Exact Mass496.13
IUPAC NameN-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESFC(F)(F)CN1CCC(C/N=C(/Nc2ccccc2)N2CCCCC2)C1.I
InChIInChI=1S/C19H27F3N4.HI/c20-19(21,22)15-25-12-9-16(14-25)13-23-18(26-10-5-2-6-11-26)24-17-7-3-1-4-8-17;/h1,3-4,7-8,16H,2,5-6,9-15H2,(H,23,24);1H
InChIKeyUOEQSAWYPYRKKO-UHFFFAOYSA-N
XLogP4.44
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 111065646
N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 109468009
N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111724369
N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111149259
N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119114421
N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263192
1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111065398
N'-benzyl-N-phenylpyrrolidine-1-carboximidamide
CID 12889972
N-phenyl-N'-(4-pyrrolidin-1-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111059786
1-(3,5-dimethylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065411
N'-cyclopropyl-N-phenylpiperidine-1-carboximidamide
CID 111024258
1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912489

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111065449) is N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide is FC(F)(F)CN1CCC(C/N=C(/Nc2ccccc2)N2CCCCC2)C1.I.
What is the InChIKey of N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is UOEQSAWYPYRKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4.HI/c20-19(21,22)15-25-12-9-16(14-25)13-23-18(26-10-5-2-6-11-26)24-17-7-3-1-4-8-17;/h1,3-4,7-8,16H,2,5-6,9-15H2,(H,23,24);1H.
What are the key properties of N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide?
N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 496.36 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111065449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).