4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide

C17H25F3IN5O — CID 109378647

IUPAC4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H24F3N5O.HI/c1-12(17(18,19)20)24-7-9-25(10-8-24)16(22-2)23-11-13-3-5-14(6-4-13)15(21)26;/h3-6,12H,7-11H2,1-2H3,(H2,21,26)(H,22,23);1H
InChIKeyPGGVNTNPOMEERA-UHFFFAOYSA-N
MW499.32 g/mol
LogP2.05
Rot. Bonds4

About 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide

4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 109378647) has the molecular formula C17H25F3IN5O and a molecular weight of 499.32 g/mol. Its IUPAC name is 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID109378647
Molecular FormulaC17H25F3IN5O
Molecular Weight499.32 g/mol
Exact Mass499.11
IUPAC Name4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H24F3N5O.HI/c1-12(17(18,19)20)24-7-9-25(10-8-24)16(22-2)23-11-13-3-5-14(6-4-13)15(21)26;/h3-6,12H,7-11H2,1-2H3,(H2,21,26)(H,22,23);1H
InChIKeyPGGVNTNPOMEERA-UHFFFAOYSA-N
XLogP2.05
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.32
LogP ≤ 52.05
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376142
N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377140
4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]benzamide
CID 110934645
N-[(4-methoxyphenyl)methyl]-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109379334
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377028
N-[4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109378945
N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377639
N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376674
N'-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376581
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376586
4-[[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111185383
4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111148783

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 109378647) is 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(C(N)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is PGGVNTNPOMEERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O.HI/c1-12(17(18,19)20)24-7-9-25(10-8-24)16(22-2)23-11-13-3-5-14(6-4-13)15(21)26;/h3-6,12H,7-11H2,1-2H3,(H2,21,26)(H,22,23);1H.
What are the key properties of 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 499.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109378647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).