(3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid

C14H17F3N2O4S — CID 119174349

About (3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid

(3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid (PubChem CID 119174349) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is (3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid
• PubChem CID: 119174349
• Molecular Formula: C14H17F3N2O4S
• Molecular Weight: 366.36 g/mol
• Exact Mass: 366.09
• IUPAC Name: (3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid
• SMILES: Cc1csc(C(O)(CC(=O)N2CCC[C@H](C(=O)O)C2)C(F)(F)F)n1
• InChI: InChI=1S/C14H17F3N2O4S/c1-8-7-24-12(18-8)13(23,14(15,16)17)5-10(20)19-4-2-3-9(6-19)11(21)22/h7,9,23H,2-6H2,1H3,(H,21,22)/t9-,13?/m0/s1
• InChIKey: WHIPJJRDSOEBMK-LLTODGECSA-N
• XLogP: 1.91
• TPSA: 90.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.36
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid (CID 119174349) is (3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid is Cc1csc(C(O)(CC(=O)N2CCC[C@H](C(=O)O)C2)C(F)(F)F)n1.

What is the InChIKey of (3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid?

The InChIKey is WHIPJJRDSOEBMK-LLTODGECSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-8-7-24-12(18-8)13(23,14(15,16)17)5-10(20)19-4-2-3-9(6-19)11(21)22/h7,9,23H,2-6H2,1H3,(H,21,22)/t9-,13?/m0/s1.

What are the key properties of (3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid?

(3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid has a molecular weight of 366.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119174349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).