4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde

C13H17F3N2OS — CID 79392552

IUPAC4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCC(C)c1nc(N2CCCC(C(F)(F)F)C2)sc1C=O
InChIInChI=1S/C13H17F3N2OS/c1-8(2)11-10(7-19)20-12(17-11)18-5-3-4-9(6-18)13(14,15)16/h7-9H,3-6H2,1-2H3
InChIKeyAWYYCTWYBOCDEI-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.86
Rot. Bonds3

About 4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde

4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 79392552) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID79392552
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCC(C)c1nc(N2CCCC(C(F)(F)F)C2)sc1C=O
InChIInChI=1S/C13H17F3N2OS/c1-8(2)11-10(7-19)20-12(17-11)18-5-3-4-9(6-18)13(14,15)16/h7-9H,3-6H2,1-2H3
InChIKeyAWYYCTWYBOCDEI-UHFFFAOYSA-N
XLogP3.86
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde 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 4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde (CID 79392552) is 4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde is CC(C)c1nc(N2CCCC(C(F)(F)F)C2)sc1C=O.
What is the InChIKey of 4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is AWYYCTWYBOCDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-8(2)11-10(7-19)20-12(17-11)18-5-3-4-9(6-18)13(14,15)16/h7-9H,3-6H2,1-2H3.
What are the key properties of 4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde?
4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 306.35 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 79392552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).