5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid

C13H16F3N3O3S — CID 122103190

IUPAC5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NC(c2nccs2)C(F)(F)F)C1
InChIInChI=1S/C13H16F3N3O3S/c1-7-4-8(11(20)21)6-19(5-7)12(22)18-9(13(14,15)16)10-17-2-3-23-10/h2-3,7-9H,4-6H2,1H3,(H,18,22)(H,20,21)
InChIKeyPUKVIYVGOXSAKN-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.50
Rot. Bonds3

About 5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122103190) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is 5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122103190
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Name5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NC(c2nccs2)C(F)(F)F)C1
InChIInChI=1S/C13H16F3N3O3S/c1-7-4-8(11(20)21)6-19(5-7)12(22)18-9(13(14,15)16)10-17-2-3-23-10/h2-3,7-9H,4-6H2,1H3,(H,18,22)(H,20,21)
InChIKeyPUKVIYVGOXSAKN-UHFFFAOYSA-N
XLogP2.50
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]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 5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid (CID 122103190) is 5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NC(c2nccs2)C(F)(F)F)C1.
What is the InChIKey of 5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is PUKVIYVGOXSAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S/c1-7-4-8(11(20)21)6-19(5-7)12(22)18-9(13(14,15)16)10-17-2-3-23-10/h2-3,7-9H,4-6H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 351.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122103190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).