6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid

C16H18F4N2O4 — CID 122113684

IUPAC6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1ccc(OCC(F)(F)C(F)F)nc1
InChIInChI=1S/C16H18F4N2O4/c1-9-2-3-11(14(24)25)7-22(9)13(23)10-4-5-12(21-6-10)26-8-16(19,20)15(17)18/h4-6,9,11,15H,2-3,7-8H2,1H3,(H,24,25)
InChIKeyHTHOWJJDRHLGRJ-UHFFFAOYSA-N
MW378.32 g/mol
LogP2.69
Rot. Bonds6

About 6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid

6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122113684) has the molecular formula C16H18F4N2O4 and a molecular weight of 378.32 g/mol. Its IUPAC name is 6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID122113684
Molecular FormulaC16H18F4N2O4
Molecular Weight378.32 g/mol
Exact Mass378.12
IUPAC Name6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1ccc(OCC(F)(F)C(F)F)nc1
InChIInChI=1S/C16H18F4N2O4/c1-9-2-3-11(14(24)25)7-22(9)13(23)10-4-5-12(21-6-10)26-8-16(19,20)15(17)18/h4-6,9,11,15H,2-3,7-8H2,1H3,(H,24,25)
InChIKeyHTHOWJJDRHLGRJ-UHFFFAOYSA-N
XLogP2.69
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidin-4-yl]acetic acid
CID 120515566
2-[cyclopropyl-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]propanoic acid
CID 120519325
6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 122083736
(4-amino-3,3-dimethylpiperidin-1-yl)-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methanone;hydrochloride
CID 120816508
6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid
CID 122083617
2-cyclopropyl-2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]acetic acid
CID 120521258
1-(5-chloro-6-ethoxypyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112919
1-(5-fluoropyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083524
1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113497
2-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120977260
N-(2-methylpiperidin-3-yl)-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide
CID 120575234
6-methyl-1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 122114234

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid (CID 122113684) is 6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)c1ccc(OCC(F)(F)C(F)F)nc1.
What is the InChIKey of 6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is HTHOWJJDRHLGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N2O4/c1-9-2-3-11(14(24)25)7-22(9)13(23)10-4-5-12(21-6-10)26-8-16(19,20)15(17)18/h4-6,9,11,15H,2-3,7-8H2,1H3,(H,24,25).
What are the key properties of 6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid?
6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 378.32 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122113684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).