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

C15H19F3N2O4S — CID 119178903

IUPAC2-[1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidin-4-yl]acetic acid
SMILESCc1csc(C(O)(CC(=O)N2CCC(CC(=O)O)CC2)C(F)(F)F)n1
InChIInChI=1S/C15H19F3N2O4S/c1-9-8-25-13(19-9)14(24,15(16,17)18)7-11(21)20-4-2-10(3-5-20)6-12(22)23/h8,10,24H,2-7H2,1H3,(H,22,23)
InChIKeyCJOWWTTWGXGCND-UHFFFAOYSA-N
MW380.39 g/mol
LogP2.30
Rot. Bonds5

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

2-[1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidin-4-yl]acetic acid (PubChem CID 119178903) has the molecular formula C15H19F3N2O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-[1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidin-4-yl]acetic acid
PubChem CID119178903
Molecular FormulaC15H19F3N2O4S
Molecular Weight380.39 g/mol
Exact Mass380.10
IUPAC Name2-[1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidin-4-yl]acetic acid
SMILESCc1csc(C(O)(CC(=O)N2CCC(CC(=O)O)CC2)C(F)(F)F)n1
InChIInChI=1S/C15H19F3N2O4S/c1-9-8-25-13(19-9)14(24,15(16,17)18)7-11(21)20-4-2-10(3-5-20)6-12(22)23/h8,10,24H,2-7H2,1H3,(H,22,23)
InChIKeyCJOWWTTWGXGCND-UHFFFAOYSA-N
XLogP2.30
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidin-4-yl]acetic acid (CID 119178903) is 2-[1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidin-4-yl]acetic acid is Cc1csc(C(O)(CC(=O)N2CCC(CC(=O)O)CC2)C(F)(F)F)n1.
What is the InChIKey of 2-[1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidin-4-yl]acetic acid?
The InChIKey is CJOWWTTWGXGCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4S/c1-9-8-25-13(19-9)14(24,15(16,17)18)7-11(21)20-4-2-10(3-5-20)6-12(22)23/h8,10,24H,2-7H2,1H3,(H,22,23).
What are the key properties of 2-[1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidin-4-yl]acetic acid?
2-[1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidin-4-yl]acetic acid has a molecular weight of 380.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).