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

C12H15F3N2O2S — CID 82227472

IUPAC2-[(4-methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC1CCN(Cc2nc(C(F)(F)F)c(C(=O)O)s2)CC1
InChIInChI=1S/C12H15F3N2O2S/c1-7-2-4-17(5-3-7)6-8-16-10(12(13,14)15)9(20-8)11(18)19/h7H,2-6H2,1H3,(H,18,19)
InChIKeyRLBKIJFHCJGJIM-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.09
Rot. Bonds3

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

2-[(4-methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227472) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[(4-methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227472
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name2-[(4-methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC1CCN(Cc2nc(C(F)(F)F)c(C(=O)O)s2)CC1
InChIInChI=1S/C12H15F3N2O2S/c1-7-2-4-17(5-3-7)6-8-16-10(12(13,14)15)9(20-8)11(18)19/h7H,2-6H2,1H3,(H,18,19)
InChIKeyRLBKIJFHCJGJIM-UHFFFAOYSA-N
XLogP3.09
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 82227472) is 2-[(4-methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CC1CCN(Cc2nc(C(F)(F)F)c(C(=O)O)s2)CC1.
What is the InChIKey of 2-[(4-methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is RLBKIJFHCJGJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-7-2-4-17(5-3-7)6-8-16-10(12(13,14)15)9(20-8)11(18)19/h7H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-[(4-methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[(4-methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).