4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide

C14H26F3IN4O2S — CID 111118206

IUPAC4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/CC2CCN(S(=O)(=O)C(F)(F)F)CC2)CC1.I
InChIInChI=1S/C14H25F3N4O2S.HI/c1-11-2-6-20(7-3-11)13(18)19-10-12-4-8-21(9-5-12)24(22,23)14(15,16)17;/h11-12H,2-10H2,1H3,(H2,18,19);1H
InChIKeyANWDYRPRYAAWHI-UHFFFAOYSA-N
MW498.35 g/mol
LogP2.21
Rot. Bonds3

About 4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide

4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111118206) has the molecular formula C14H26F3IN4O2S and a molecular weight of 498.35 g/mol. Its IUPAC name is 4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111118206
Molecular FormulaC14H26F3IN4O2S
Molecular Weight498.35 g/mol
Exact Mass498.08
IUPAC Name4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/CC2CCN(S(=O)(=O)C(F)(F)F)CC2)CC1.I
InChIInChI=1S/C14H25F3N4O2S.HI/c1-11-2-6-20(7-3-11)13(18)19-10-12-4-8-21(9-5-12)24(22,23)14(15,16)17;/h11-12H,2-10H2,1H3,(H2,18,19);1H
InChIKeyANWDYRPRYAAWHI-UHFFFAOYSA-N
XLogP2.21
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
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-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379313
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109394976
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109395915
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109395916
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472156
1-Ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472158
2-Methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109636554
2-Methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109636555
1-Ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109636560
1-Ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109636561
1-Ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109636724
1-Ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109636725

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111118206) is 4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide is CC1CCN(/C(N)=N/CC2CCN(S(=O)(=O)C(F)(F)F)CC2)CC1.I.
What is the InChIKey of 4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is ANWDYRPRYAAWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O2S.HI/c1-11-2-6-20(7-3-11)13(18)19-10-12-4-8-21(9-5-12)24(22,23)14(15,16)17;/h11-12H,2-10H2,1H3,(H2,18,19);1H.
What are the key properties of 4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide?
4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 498.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111118206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).