methyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate

C23H29FN2O4 — CID 150384386

IUPACmethyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(OC(C)CCc3cccc(CO)c3F)CC2)cn1
InChIInChI=1S/C23H29FN2O4/c1-16(6-7-17-4-3-5-18(15-27)22(17)24)30-20-10-12-26(13-11-20)19-8-9-21(25-14-19)23(28)29-2/h3-5,8-9,14,16,20,27H,6-7,10-13,15H2,1-2H3
InChIKeyHAJXFOGKBFKYFW-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.51
Rot. Bonds8

About methyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate

methyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate (PubChem CID 150384386) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is methyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate
PubChem CID150384386
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Namemethyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(OC(C)CCc3cccc(CO)c3F)CC2)cn1
InChIInChI=1S/C23H29FN2O4/c1-16(6-7-17-4-3-5-18(15-27)22(17)24)30-20-10-12-26(13-11-20)19-8-9-21(25-14-19)23(28)29-2/h3-5,8-9,14,16,20,27H,6-7,10-13,15H2,1-2H3
InChIKeyHAJXFOGKBFKYFW-UHFFFAOYSA-N
XLogP3.51
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Erymelanthine
CID 44570488
methyl 5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carboxylate
CID 10657848
Vertilecanin B methy ester
CID 10709335
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
CID 91759550
methyl 5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylate
CID 145968505
5-(p-Fluorobenzylamino)-pyridine-2-carboxylic acid methyl ester
CID 12640162
5-(N-methyl-N-benzylamino)-pyridine-2-carboxylic acid
CID 12640193
5-[1-(4-Fluorophenyl)ethylamino]pyridine-2-carboxylic acid
CID 12640211
2-Pyridinecarboxylic acid, 5-((1S,2S)-2-(acetyloxy)-1-hydroxypropyl)-, methyl ester
CID 10198925
4-(4-Fluorophenyl)-5-((2-((5-fluoropyridin-3-yl)methoxy)ethyl)(methyl)amino)picolinamide
CID 122539657
5-[Methyl-[(3-methylphenyl)methyl]amino]pyridine-2-carboxylic acid
CID 12640194
5-[(3-Fluorophenyl)methyl-methylamino]pyridine-2-carboxylic acid
CID 12640197

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate (CID 150384386) is methyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate is COC(=O)c1ccc(N2CCC(OC(C)CCc3cccc(CO)c3F)CC2)cn1.
What is the InChIKey of methyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate?
The InChIKey is HAJXFOGKBFKYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-16(6-7-17-4-3-5-18(15-27)22(17)24)30-20-10-12-26(13-11-20)19-8-9-21(25-14-19)23(28)29-2/h3-5,8-9,14,16,20,27H,6-7,10-13,15H2,1-2H3.
What are the key properties of methyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate?
methyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate has a molecular weight of 416.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 150384386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).