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

C16H29F3N4O2S — CID 109453576

IUPACN',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C16H29F3N4O2S/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)
InChIKeyPPBXVTDSBPZTGH-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.24
Rot. Bonds3

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

N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide (PubChem CID 109453576) has the molecular formula C16H29F3N4O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide.

Molecular Properties

Compound NameN',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide
PubChem CID109453576
Molecular FormulaC16H29F3N4O2S
Molecular Weight398.50 g/mol
Exact Mass398.20
IUPAC NameN',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C16H29F3N4O2S/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)
InChIKeyPPBXVTDSBPZTGH-UHFFFAOYSA-N
XLogP2.24
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.24
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'}

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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
CID 109452149
N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide
CID 109452384
N-ethyl-2,2,3,3-tetramethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide
CID 109452385
N-ethyl-2,2,3,3-tetramethyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboximidamide
CID 109453434
N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide;hydroiodide
CID 109453575
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109469190
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109469191
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109470473
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109470474
1-(5,5-Dimethylhexan-2-yl)-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109501266
1-(5,5-Dimethylhexan-2-yl)-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109501267
1-(5,5-Dimethylhexan-2-yl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109501982

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?
The IUPAC name of N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide (CID 109453576) is N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide.
What is the SMILES notation for N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide?
The canonical SMILES for N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide is C/N=C(\NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CC(C)(C)C1(C)C.
What is the InChIKey of N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide?
The InChIKey is PPBXVTDSBPZTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2S/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).
What are the key properties of N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide?
N',2,2,3,3-pentamethyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]azetidine-1-carboximidamide has a molecular weight of 398.50 g/mol, XLogP of 2.24, 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 is sourced from PubChem (CID 109453576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).