(3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C16H23F3IN3O2 — CID 111550693

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOc1ccc(C(F)(F)F)cc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C16H22F3N3O2.HI/c1-2-20-15(22-9-7-13(23)11-22)21-8-10-24-14-5-3-12(4-6-14)16(17,18)19;/h3-6,13,23H,2,7-11H2,1H3,(H,20,21);1H/t13-;/m1./s1
InChIKeyCGVWVIQWSFEXPP-BTQNPOSSSA-N
MW473.28 g/mol
LogP2.73
Rot. Bonds5

About (3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550693) has the molecular formula C16H23F3IN3O2 and a molecular weight of 473.28 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111550693
Molecular FormulaC16H23F3IN3O2
Molecular Weight473.28 g/mol
Exact Mass473.08
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOc1ccc(C(F)(F)F)cc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C16H22F3N3O2.HI/c1-2-20-15(22-9-7-13(23)11-22)21-8-10-24-14-5-3-12(4-6-14)16(17,18)19;/h3-6,13,23H,2,7-11H2,1H3,(H,20,21);1H/t13-;/m1./s1
InChIKeyCGVWVIQWSFEXPP-BTQNPOSSSA-N
XLogP2.73
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550320
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550603
(3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111550610
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551235
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551439
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide
CID 111551236
N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747097
(3R)-N'-[2-(diethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111551455
(3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550925
(3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549959
(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550144
(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549797

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111550693) is (3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOc1ccc(C(F)(F)F)cc1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is CGVWVIQWSFEXPP-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H22F3N3O2.HI/c1-2-20-15(22-9-7-13(23)11-22)21-8-10-24-14-5-3-12(4-6-14)16(17,18)19;/h3-6,13,23H,2,7-11H2,1H3,(H,20,21);1H/t13-;/m1./s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 473.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).