1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid

C11H11F3N2O2S — CID 166282932

IUPAC1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1C=CCN(Cc2cnc(C(F)(F)F)s2)C1
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)10-15-4-8(19-10)6-16-3-1-2-7(5-16)9(17)18/h1-2,4,7H,3,5-6H2,(H,17,18)
InChIKeyVWUPTCHABBAPPJ-UHFFFAOYSA-N
MW292.28 g/mol
LogP2.23
Rot. Bonds3

About 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid

1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 166282932) has the molecular formula C11H11F3N2O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID166282932
Molecular FormulaC11H11F3N2O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC Name1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1C=CCN(Cc2cnc(C(F)(F)F)s2)C1
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)10-15-4-8(19-10)6-16-3-1-2-7(5-16)9(17)18/h1-2,4,7H,3,5-6H2,(H,17,18)
InChIKeyVWUPTCHABBAPPJ-UHFFFAOYSA-N
XLogP2.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid (CID 166282932) is 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid is O=C(O)C1C=CCN(Cc2cnc(C(F)(F)F)s2)C1.
What is the InChIKey of 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is VWUPTCHABBAPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2S/c12-11(13,14)10-15-4-8(19-10)6-16-3-1-2-7(5-16)9(17)18/h1-2,4,7H,3,5-6H2,(H,17,18).
What are the key properties of 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 292.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 166282932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).