methyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate

C23H28F2N2O3 — CID 90017617

IUPACmethyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)c(F)c2)cn1
InChIInChI=1S/C23H28F2N2O3/c1-23(2,25)15-27-10-8-16(9-11-27)14-30-21-7-5-17(12-19(21)24)18-4-6-20(26-13-18)22(28)29-3/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyDFDUGTYKFNYRFR-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.51
Rot. Bonds7

About methyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate

methyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate (PubChem CID 90017617) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is methyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate
PubChem CID90017617
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC Namemethyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)c(F)c2)cn1
InChIInChI=1S/C23H28F2N2O3/c1-23(2,25)15-27-10-8-16(9-11-27)14-30-21-7-5-17(12-19(21)24)18-4-6-20(26-13-18)22(28)29-3/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyDFDUGTYKFNYRFR-UHFFFAOYSA-N
XLogP4.51
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate (CID 90017617) is methyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)c(F)c2)cn1.
What is the InChIKey of methyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate?
The InChIKey is DFDUGTYKFNYRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-23(2,25)15-27-10-8-16(9-11-27)14-30-21-7-5-17(12-19(21)24)18-4-6-20(26-13-18)22(28)29-3/h4-7,12-13,16H,8-11,14-15H2,1-3H3.
What are the key properties of methyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate?
methyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 90017617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).