(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide

C17H24F3N3O2 — CID 111550930

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)N1CC[C@@H](O)C1
InChIInChI=1S/C17H24F3N3O2/c1-2-21-16(23-8-7-15(24)10-23)22-9-13-3-5-14(6-4-13)11-25-12-17(18,19)20/h3-6,15,24H,2,7-12H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyFRQDDPQPKVMYMG-OAHLLOKOSA-N
MW359.39 g/mol
LogP2.30
Rot. Bonds6

About (3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide

(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111550930) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111550930
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)N1CC[C@@H](O)C1
InChIInChI=1S/C17H24F3N3O2/c1-2-21-16(23-8-7-15(24)10-23)22-9-13-3-5-14(6-4-13)11-25-12-17(18,19)20/h3-6,15,24H,2,7-12H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyFRQDDPQPKVMYMG-OAHLLOKOSA-N
XLogP2.30
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550603
ethyl 1-[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157345
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016
(3R)-N-ethyl-3-hydroxy-N'-[[3-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551273
4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111550194
(3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550497
(3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551446
(3R)-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549999
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551439
(3R)-N-ethyl-3-hydroxy-N'-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550932
(3R)-N-ethyl-3-hydroxy-N'-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111551146
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736206

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide (CID 111550930) is (3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is FRQDDPQPKVMYMG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-2-21-16(23-8-7-15(24)10-23)22-9-13-3-5-14(6-4-13)11-25-12-17(18,19)20/h3-6,15,24H,2,7-12H2,1H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 359.39 g/mol, XLogP of 2.30, 6 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'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).