N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C17H32F3N5O2S — CID 109378426

IUPACN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O2S/c1-4-21-16(22-13-15-5-7-25(8-6-15)28(3,26)27)24-11-9-23(10-12-24)14(2)17(18,19)20/h14-15H,4-13H2,1-3H3,(H,21,22)
InChIKeySPSQEQPCIKGGBL-UHFFFAOYSA-N
MW427.54 g/mol
LogP1.19
Rot. Bonds5

About N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378426) has the molecular formula C17H32F3N5O2S and a molecular weight of 427.54 g/mol. Its IUPAC name is N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378426
Molecular FormulaC17H32F3N5O2S
Molecular Weight427.54 g/mol
Exact Mass427.22
IUPAC NameN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O2S/c1-4-21-16(22-13-15-5-7-25(8-6-15)28(3,26)27)24-11-9-23(10-12-24)14(2)17(18,19)20/h14-15H,4-13H2,1-3H3,(H,21,22)
InChIKeySPSQEQPCIKGGBL-UHFFFAOYSA-N
XLogP1.19
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(Difluoromethylsulfonyl)piperidin-4-yl]methyl]-1,3-diethylguanidine
CID 53591917
N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376237
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376241
N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376575
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376907
N-ethyl-N'-[2-(1-ethylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377217
N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377631
N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378352
N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378353
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378425
N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378580
N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378914

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378426) is N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is SPSQEQPCIKGGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O2S/c1-4-21-16(22-13-15-5-7-25(8-6-15)28(3,26)27)24-11-9-23(10-12-24)14(2)17(18,19)20/h14-15H,4-13H2,1-3H3,(H,21,22).
What are the key properties of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 427.54 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).