1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid

C12H20F3N3O5S — CID 122093221

IUPAC1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)CC(NC(=O)N1CCCC(C(=O)O)C1)C(F)(F)F
InChIInChI=1S/C12H20F3N3O5S/c1-17(2)24(22,23)7-9(12(13,14)15)16-11(21)18-5-3-4-8(6-18)10(19)20/h8-9H,3-7H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyKFTBBUOETHVODF-UHFFFAOYSA-N
MW375.37 g/mol
LogP0.31
Rot. Bonds5

About 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid

1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122093221) has the molecular formula C12H20F3N3O5S and a molecular weight of 375.37 g/mol. Its IUPAC name is 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122093221
Molecular FormulaC12H20F3N3O5S
Molecular Weight375.37 g/mol
Exact Mass375.11
IUPAC Name1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)CC(NC(=O)N1CCCC(C(=O)O)C1)C(F)(F)F
InChIInChI=1S/C12H20F3N3O5S/c1-17(2)24(22,23)7-9(12(13,14)15)16-11(21)18-5-3-4-8(6-18)10(19)20/h8-9H,3-7H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyKFTBBUOETHVODF-UHFFFAOYSA-N
XLogP0.31
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid (CID 122093221) is 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid is CN(C)S(=O)(=O)CC(NC(=O)N1CCCC(C(=O)O)C1)C(F)(F)F.
What is the InChIKey of 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is KFTBBUOETHVODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O5S/c1-17(2)24(22,23)7-9(12(13,14)15)16-11(21)18-5-3-4-8(6-18)10(19)20/h8-9H,3-7H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid?
1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 375.37 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122093221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).