4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide

C14H22F3IN6O — CID 119115978

IUPAC4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nccn1CC(F)(F)F)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C14H21F3N6O.HI/c1-11(24)21-5-7-22(8-6-21)13(18-2)20-9-12-19-3-4-23(12)10-14(15,16)17;/h3-4H,5-10H2,1-2H3,(H,18,20);1H
InChIKeyZMTNWMKSPDOSLX-UHFFFAOYSA-N
MW474.27 g/mol
LogP1.30
Rot. Bonds3

About 4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119115978) has the molecular formula C14H22F3IN6O and a molecular weight of 474.27 g/mol. Its IUPAC name is 4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID119115978
Molecular FormulaC14H22F3IN6O
Molecular Weight474.27 g/mol
Exact Mass474.09
IUPAC Name4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nccn1CC(F)(F)F)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C14H21F3N6O.HI/c1-11(24)21-5-7-22(8-6-21)13(18-2)20-9-12-19-3-4-23(12)10-14(15,16)17;/h3-4H,5-10H2,1-2H3,(H,18,20);1H
InChIKeyZMTNWMKSPDOSLX-UHFFFAOYSA-N
XLogP1.30
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
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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Related Compounds

N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide
CID 119142967
1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 119116693
N-[(1-benzylimidazol-2-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111465680
4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119115966
2,2,6-trimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-4-carboxamide
CID 146085061
N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxamide
CID 119876342
2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 167866056
3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982623
ethyl 4-[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163542
4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264316
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119131335
4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111153035

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 119115978) is 4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nccn1CC(F)(F)F)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZMTNWMKSPDOSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N6O.HI/c1-11(24)21-5-7-22(8-6-21)13(18-2)20-9-12-19-3-4-23(12)10-14(15,16)17;/h3-4H,5-10H2,1-2H3,(H,18,20);1H.
What are the key properties of 4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 474.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119115978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).