N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide

C16H30F3IN4O2S — CID 109453575

IUPACN',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C16H29F3N4O2S.HI/c1-14(2)11-23(15(14,3)4)13(20-5)21-10-12-6-8-22(9-7-12)26(24,25)16(17,18)19;/h12H,6-11H2,1-5H3,(H,20,21);1H
InChIKeySBVLTWPLICKZNG-UHFFFAOYSA-N
MW526.41 g/mol
LogP2.86
Rot. Bonds3

About N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide

N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide (PubChem CID 109453575) has the molecular formula C16H30F3IN4O2S and a molecular weight of 526.41 g/mol. Its IUPAC name is N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide
PubChem CID109453575
Molecular FormulaC16H30F3IN4O2S
Molecular Weight526.41 g/mol
Exact Mass526.11
IUPAC NameN',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C16H29F3N4O2S.HI/c1-14(2)11-23(15(14,3)4)13(20-5)21-10-12-6-8-22(9-7-12)26(24,25)16(17,18)19;/h12H,6-11H2,1-5H3,(H,20,21);1H
InChIKeySBVLTWPLICKZNG-UHFFFAOYSA-N
XLogP2.86
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.41
LogP ≤ 52.86
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',2,2,3,3-pentamethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboximidamide;hydroiodide
CID 109452148
2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559255
N-(2-cyclopropylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453863
1-cyclopentyl-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111826603
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559899
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559487
N-[(1,4-dimethylpiperazin-2-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453870
1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559239
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559390
2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560028
N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111559615
2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559642

Frequently Asked Questions

What is the IUPAC name of N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide (CID 109453575) is N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide?
The InChIKey is SBVLTWPLICKZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2S.HI/c1-14(2)11-23(15(14,3)4)13(20-5)21-10-12-6-8-22(9-7-12)26(24,25)16(17,18)19;/h12H,6-11H2,1-5H3,(H,20,21);1H.
What are the key properties of N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide?
N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide has a molecular weight of 526.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109453575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).