N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide

C21H28F3N5O — CID 111992473

IUPACN-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N1CCC(c2ccccc2)C1
InChIInChI=1S/C21H28F3N5O/c1-3-25-19(29-13-9-17(15-29)16-7-5-4-6-8-16)27-11-10-20(30,21(22,23)24)18-26-12-14-28(18)2/h4-8,12,14,17,30H,3,9-11,13,15H2,1-2H3,(H,25,27)
InChIKeyAZULQNHORWXSCZ-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.02
Rot. Bonds6

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

N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide (PubChem CID 111992473) has the molecular formula C21H28F3N5O and a molecular weight of 423.48 g/mol. Its IUPAC name is N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide
PubChem CID111992473
Molecular FormulaC21H28F3N5O
Molecular Weight423.48 g/mol
Exact Mass423.22
IUPAC NameN-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N1CCC(c2ccccc2)C1
InChIInChI=1S/C21H28F3N5O/c1-3-25-19(29-13-9-17(15-29)16-7-5-4-6-8-16)27-11-10-20(30,21(22,23)24)18-26-12-14-28(18)2/h4-8,12,14,17,30H,3,9-11,13,15H2,1-2H3,(H,25,27)
InChIKeyAZULQNHORWXSCZ-UHFFFAOYSA-N
XLogP3.02
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.02
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'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide (CID 111992473) is N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide?
The InChIKey is AZULQNHORWXSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O/c1-3-25-19(29-13-9-17(15-29)16-7-5-4-6-8-16)27-11-10-20(30,21(22,23)24)18-26-12-14-28(18)2/h4-8,12,14,17,30H,3,9-11,13,15H2,1-2H3,(H,25,27).
What are the key properties of N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide has a molecular weight of 423.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111992473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).