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

C14H17F3N2O4S — CID 119176355

IUPAC1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid
SMILESCc1csc(C(O)(CC(=O)N2CCCCC2C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C14H17F3N2O4S/c1-8-7-24-12(18-8)13(23,14(15,16)17)6-10(20)19-5-3-2-4-9(19)11(21)22/h7,9,23H,2-6H2,1H3,(H,21,22)
InChIKeyHDQDAYLGHVJCIF-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.06
Rot. Bonds4

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

1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid (PubChem CID 119176355) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is 1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid
PubChem CID119176355
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Name1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid
SMILESCc1csc(C(O)(CC(=O)N2CCCCC2C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C14H17F3N2O4S/c1-8-7-24-12(18-8)13(23,14(15,16)17)6-10(20)19-5-3-2-4-9(19)11(21)22/h7,9,23H,2-6H2,1H3,(H,21,22)
InChIKeyHDQDAYLGHVJCIF-UHFFFAOYSA-N
XLogP2.06
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid (CID 119176355) is 1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid is Cc1csc(C(O)(CC(=O)N2CCCCC2C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid?
The InChIKey is HDQDAYLGHVJCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-8-7-24-12(18-8)13(23,14(15,16)17)6-10(20)19-5-3-2-4-9(19)11(21)22/h7,9,23H,2-6H2,1H3,(H,21,22).
What are the key properties of 1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid?
1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid has a molecular weight of 366.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 119176355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).