tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate

C22H26F2N2O3 — CID 44610578

IUPACtert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2c(F)cc(-c3ccncc3)cc2F)CC1
InChIInChI=1S/C22H26F2N2O3/c1-22(2,3)29-21(27)26-10-6-15(7-11-26)14-28-20-18(23)12-17(13-19(20)24)16-4-8-25-9-5-16/h4-5,8-9,12-13,15H,6-7,10-11,14H2,1-3H3
InChIKeyGBEGHVOKKAEUMT-UHFFFAOYSA-N
MW404.46 g/mol
LogP5.05
Rot. Bonds4

About tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate (PubChem CID 44610578) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
PubChem CID44610578
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Nametert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2c(F)cc(-c3ccncc3)cc2F)CC1
InChIInChI=1S/C22H26F2N2O3/c1-22(2,3)29-21(27)26-10-6-15(7-11-26)14-28-20-18(23)12-17(13-19(20)24)16-4-8-25-9-5-16/h4-5,8-9,12-13,15H,6-7,10-11,14H2,1-3H3
InChIKeyGBEGHVOKKAEUMT-UHFFFAOYSA-N
XLogP5.05
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate
CID 44610577
tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 44609024
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpyridine
CID 123647865
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-(3-pyridin-4-ylprop-2-enyl)piperidine-1-carboxylate
CID 66673725
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate (CID 44610578) is tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2c(F)cc(-c3ccncc3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is GBEGHVOKKAEUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-22(2,3)29-21(27)26-10-6-15(7-11-26)14-28-20-18(23)12-17(13-19(20)24)16-4-8-25-9-5-16/h4-5,8-9,12-13,15H,6-7,10-11,14H2,1-3H3.
What are the key properties of tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 44610578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).