N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C19H25ClF3IN6O — CID 109379229

IUPACN-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1nc(-c2cccc(Cl)c2)no1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C19H24ClF3N6O.HI/c1-13(19(21,22)23)28-8-10-29(11-9-28)18(24-2)25-7-6-16-26-17(27-30-16)14-4-3-5-15(20)12-14;/h3-5,12-13H,6-11H2,1-2H3,(H,24,25);1H
InChIKeyRUADTLKQWSSSTK-UHFFFAOYSA-N
MW572.80 g/mol
LogP3.69
Rot. Bonds5

About N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379229) has the molecular formula C19H25ClF3IN6O and a molecular weight of 572.80 g/mol. Its IUPAC name is N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109379229
Molecular FormulaC19H25ClF3IN6O
Molecular Weight572.80 g/mol
Exact Mass572.08
IUPAC NameN-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1nc(-c2cccc(Cl)c2)no1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C19H24ClF3N6O.HI/c1-13(19(21,22)23)28-8-10-29(11-9-28)18(24-2)25-7-6-16-26-17(27-30-16)14-4-3-5-15(20)12-14;/h3-5,12-13H,6-11H2,1-2H3,(H,24,25);1H
InChIKeyRUADTLKQWSSSTK-UHFFFAOYSA-N
XLogP3.69
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.80
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378637
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378565
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485685
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111111918
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(methylamino)propanamide
CID 119787997
(2R)-2-amino-N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
CID 119326200
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111588047
4-(3-chlorophenyl)-N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboximidamide
CID 111186759
N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376161
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 54924452
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376638

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379229) is N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1nc(-c2cccc(Cl)c2)no1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is RUADTLKQWSSSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF3N6O.HI/c1-13(19(21,22)23)28-8-10-29(11-9-28)18(24-2)25-7-6-16-26-17(27-30-16)14-4-3-5-15(20)12-14;/h3-5,12-13H,6-11H2,1-2H3,(H,24,25);1H.
What are the key properties of N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 572.80 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).