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

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

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Related Compounds

[3-(2-Tert-butyl-4-fluorophenoxy)azetidin-1-yl]-pyridin-2-ylmethanone
CID 59577179
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate
CID 2312658
4-[4-(4-Fluoro-phenyl)-2-(1-methyl-piperidin-4-yl)-oxazol-5-yl]-pyridine
CID 44399530
Cyclopropyl-[4-[3-(4-pyridin-4-ylpiperidin-1-yl)propoxy]phenyl]methanone
CID 162643335
[2-[2-(4-Methoxyphenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2363580
3,4-Dimethylbenzoic acid (6-methyl-3-pyridinyl) ester
CID 3242485
4-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 10310313
N-[(3-fluorophenyl)methyl]-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide
CID 11496101
ethyl 1-(methylnitroso)-3-phenyl-6-(pyridin-2-ylmethoxy)-1H-indene-2-carboxylate
CID 11690159
1-[4-[3-[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093865
methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate
CID 57414007
Ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate
CID 2822193

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).