5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid

C12H13F3N2O3S — CID 106697802

IUPAC5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N2CCC(C(F)(F)F)CC2)nc1C(=O)O
InChIInChI=1S/C12H13F3N2O3S/c1-6(18)9-8(10(19)20)16-11(21-9)17-4-2-7(3-5-17)12(13,14)15/h7H,2-5H2,1H3,(H,19,20)
InChIKeyAEFDNNPWKBJJNV-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.82
Rot. Bonds3

About 5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid

5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106697802) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID106697802
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N2CCC(C(F)(F)F)CC2)nc1C(=O)O
InChIInChI=1S/C12H13F3N2O3S/c1-6(18)9-8(10(19)20)16-11(21-9)17-4-2-7(3-5-17)12(13,14)15/h7H,2-5H2,1H3,(H,19,20)
InChIKeyAEFDNNPWKBJJNV-UHFFFAOYSA-N
XLogP2.82
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 106697802) is 5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(N2CCC(C(F)(F)F)CC2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AEFDNNPWKBJJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-6(18)9-8(10(19)20)16-11(21-9)17-4-2-7(3-5-17)12(13,14)15/h7H,2-5H2,1H3,(H,19,20).
What are the key properties of 5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).