N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride

C16H22ClF4N5 — CID 162307887

IUPACN'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride
SMILESCC1CC(C)CN(C(N)=N/C(N)=N/c2ccc(F)c(C(F)(F)F)c2)C1.Cl
InChIInChI=1S/C16H21F4N5.ClH/c1-9-5-10(2)8-25(7-9)15(22)24-14(21)23-11-3-4-13(17)12(6-11)16(18,19)20;/h3-4,6,9-10H,5,7-8H2,1-2H3,(H4,21,22,23,24);1H
InChIKeySRNZZHTXSFRUFY-UHFFFAOYSA-N
MW395.83 g/mol
LogP3.51
Rot. Bonds1

About N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride

N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride (PubChem CID 162307887) has the molecular formula C16H22ClF4N5 and a molecular weight of 395.83 g/mol. Its IUPAC name is N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride
PubChem CID162307887
Molecular FormulaC16H22ClF4N5
Molecular Weight395.83 g/mol
Exact Mass395.15
IUPAC NameN'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride
SMILESCC1CC(C)CN(C(N)=N/C(N)=N/c2ccc(F)c(C(F)(F)F)c2)C1.Cl
InChIInChI=1S/C16H21F4N5.ClH/c1-9-5-10(2)8-25(7-9)15(22)24-14(21)23-11-3-4-13(17)12(6-11)16(18,19)20;/h3-4,6,9-10H,5,7-8H2,1-2H3,(H4,21,22,23,24);1H
InChIKeySRNZZHTXSFRUFY-UHFFFAOYSA-N
XLogP3.51
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide
CID 123850399
N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride
CID 169428657
N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide
CID 142722401
N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide
CID 78321874
4-methyl-N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 158782554
methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate
CID 143864607
N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide
CID 78321574
N'-[N'-[4-fluoro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 90246374
N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 172724102
3-methyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123330653
1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine
CID 168604054
N'-[N'-(4-methylsulfanylphenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 141426691

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride?
The IUPAC name of N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride (CID 162307887) is N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride?
The canonical SMILES for N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride is CC1CC(C)CN(C(N)=N/C(N)=N/c2ccc(F)c(C(F)(F)F)c2)C1.Cl.
What is the InChIKey of N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride?
The InChIKey is SRNZZHTXSFRUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N5.ClH/c1-9-5-10(2)8-25(7-9)15(22)24-14(21)23-11-3-4-13(17)12(6-11)16(18,19)20;/h3-4,6,9-10H,5,7-8H2,1-2H3,(H4,21,22,23,24);1H.
What are the key properties of N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride?
N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride has a molecular weight of 395.83 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 162307887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).