3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid

C13H15Cl3N2O2 — CID 2410992

IUPAC3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid
SMILESCC[C@@H]1CCCCN1c1c(Cl)c(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C13H15Cl3N2O2/c1-2-7-5-3-4-6-18(7)11-8(14)10(13(19)20)17-12(16)9(11)15/h7H,2-6H2,1H3,(H,19,20)/t7-/m1/s1
InChIKeyVUWAGAUEADPEIZ-SSDOTTSWSA-N
MW337.63 g/mol
LogP4.51
Rot. Bonds3

About 3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid

3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 2410992) has the molecular formula C13H15Cl3N2O2 and a molecular weight of 337.63 g/mol. Its IUPAC name is 3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID2410992
Molecular FormulaC13H15Cl3N2O2
Molecular Weight337.63 g/mol
Exact Mass336.02
IUPAC Name3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid
SMILESCC[C@@H]1CCCCN1c1c(Cl)c(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C13H15Cl3N2O2/c1-2-7-5-3-4-6-18(7)11-8(14)10(13(19)20)17-12(16)9(11)15/h7H,2-6H2,1H3,(H,19,20)/t7-/m1/s1
InChIKeyVUWAGAUEADPEIZ-SSDOTTSWSA-N
XLogP4.51
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.63
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid (CID 2410992) is 3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid is CC[C@@H]1CCCCN1c1c(Cl)c(Cl)nc(C(=O)O)c1Cl.
What is the InChIKey of 3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is VUWAGAUEADPEIZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H15Cl3N2O2/c1-2-7-5-3-4-6-18(7)11-8(14)10(13(19)20)17-12(16)9(11)15/h7H,2-6H2,1H3,(H,19,20)/t7-/m1/s1.
What are the key properties of 3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid?
3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 337.63 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 2410992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).