(2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid

C12H15F3N2O2S — CID 146109235

IUPAC(2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
SMILESC[C@@H]1C[C@H](C(=O)O)CCN1Cc1csc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O2S/c1-7-4-8(10(18)19)2-3-17(7)5-9-6-20-11(16-9)12(13,14)15/h6-8H,2-5H2,1H3,(H,18,19)/t7-,8-/m1/s1
InChIKeyMOWKJYNVFWPNFU-HTQZYQBOSA-N
MW308.33 g/mol
LogP2.85
Rot. Bonds3

About (2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid

(2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 146109235) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is (2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
PubChem CID146109235
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name(2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
SMILESC[C@@H]1C[C@H](C(=O)O)CCN1Cc1csc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O2S/c1-7-4-8(10(18)19)2-3-17(7)5-9-6-20-11(16-9)12(13,14)15/h6-8H,2-5H2,1H3,(H,18,19)/t7-,8-/m1/s1
InChIKeyMOWKJYNVFWPNFU-HTQZYQBOSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid (CID 146109235) is (2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid is C[C@@H]1C[C@H](C(=O)O)CCN1Cc1csc(C(F)(F)F)n1.
What is the InChIKey of (2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is MOWKJYNVFWPNFU-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-7-4-8(10(18)19)2-3-17(7)5-9-6-20-11(16-9)12(13,14)15/h6-8H,2-5H2,1H3,(H,18,19)/t7-,8-/m1/s1.
What are the key properties of (2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid?
(2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 146109235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).