N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C15H28F6IN5 — CID 109378971

IUPACN'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H27F6N5.HI/c1-12(15(19,20)21)25-7-9-26(10-8-25)13(22-2)23-5-4-6-24(3)11-14(16,17)18;/h12H,4-11H2,1-3H3,(H,22,23);1H
InChIKeyZYFNIBBMFRWHIT-UHFFFAOYSA-N
MW519.32 g/mol
LogP2.63
Rot. Bonds6

About N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378971) has the molecular formula C15H28F6IN5 and a molecular weight of 519.32 g/mol. Its IUPAC name is N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378971
Molecular FormulaC15H28F6IN5
Molecular Weight519.32 g/mol
Exact Mass519.13
IUPAC NameN'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H27F6N5.HI/c1-12(15(19,20)21)25-7-9-26(10-8-25)13(22-2)23-5-4-6-24(3)11-14(16,17)18;/h12H,4-11H2,1-3H3,(H,22,23);1H
InChIKeyZYFNIBBMFRWHIT-UHFFFAOYSA-N
XLogP2.63
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378971) is N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCN(C)CC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZYFNIBBMFRWHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F6N5.HI/c1-12(15(19,20)21)25-7-9-26(10-8-25)13(22-2)23-5-4-6-24(3)11-14(16,17)18;/h12H,4-11H2,1-3H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 519.32 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).