N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide

C14H23F3IN5O — CID 119114676

IUPACN'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCC(O)(c1nccn1C)C(F)(F)F)N1CCCC1.I
InChIInChI=1S/C14H22F3N5O.HI/c1-18-12(22-8-3-4-9-22)20-6-5-13(23,14(15,16)17)11-19-7-10-21(11)2;/h7,10,23H,3-6,8-9H2,1-2H3,(H,18,20);1H
InChIKeyNDEIOYXRXBVTFP-UHFFFAOYSA-N
MW461.27 g/mol
LogP1.85
Rot. Bonds4

About N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119114676) has the molecular formula C14H23F3IN5O and a molecular weight of 461.27 g/mol. Its IUPAC name is N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119114676
Molecular FormulaC14H23F3IN5O
Molecular Weight461.27 g/mol
Exact Mass461.09
IUPAC NameN'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCC(O)(c1nccn1C)C(F)(F)F)N1CCCC1.I
InChIInChI=1S/C14H22F3N5O.HI/c1-18-12(22-8-3-4-9-22)20-6-5-13(23,14(15,16)17)11-19-7-10-21(11)2;/h7,10,23H,3-6,8-9H2,1-2H3,(H,18,20);1H
InChIKeyNDEIOYXRXBVTFP-UHFFFAOYSA-N
XLogP1.85
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 119114676) is N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCC(O)(c1nccn1C)C(F)(F)F)N1CCCC1.I.
What is the InChIKey of N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is NDEIOYXRXBVTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O.HI/c1-18-12(22-8-3-4-9-22)20-6-5-13(23,14(15,16)17)11-19-7-10-21(11)2;/h7,10,23H,3-6,8-9H2,1-2H3,(H,18,20);1H.
What are the key properties of N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 461.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119114676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).