methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate

C23H29FN2O3 — CID 90017587

IUPACmethyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)cc2)nc1
InChIInChI=1S/C23H29FN2O3/c1-23(2,24)16-26-12-10-17(11-13-26)15-29-20-7-4-18(5-8-20)21-9-6-19(14-25-21)22(27)28-3/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyQAOLNLMFOPTKIJ-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.37
Rot. Bonds7

About methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate

methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate (PubChem CID 90017587) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate
PubChem CID90017587
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Namemethyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)cc2)nc1
InChIInChI=1S/C23H29FN2O3/c1-23(2,24)16-26-12-10-17(11-13-26)15-29-20-7-4-18(5-8-20)21-9-6-19(14-25-21)22(27)28-3/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyQAOLNLMFOPTKIJ-UHFFFAOYSA-N
XLogP4.37
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate (CID 90017587) is methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)cc2)nc1.
What is the InChIKey of methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate?
The InChIKey is QAOLNLMFOPTKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-23(2,24)16-26-12-10-17(11-13-26)15-29-20-7-4-18(5-8-20)21-9-6-19(14-25-21)22(27)28-3/h4-9,14,17H,10-13,15-16H2,1-3H3.
What are the key properties of methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate?
methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate has a molecular weight of 400.49 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 90017587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).