tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate

C36H44F2N4O5 — CID 118960806

IUPACtert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3cnc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3C)n2)CC1
InChIInChI=1S/C36H44F2N4O5/c1-6-45-34(43)25-12-14-41(15-13-25)32-9-7-8-30(40-32)28-19-27(37)20-29(38)33(28)46-22-26-21-39-31(18-23(26)2)24-10-16-42(17-11-24)35(44)47-36(3,4)5/h7-9,18-21,24-25H,6,10-17,22H2,1-5H3
InChIKeyYELXANDTAXGWFV-UHFFFAOYSA-N
MW650.77 g/mol
LogP7.20
Rot. Bonds8

About tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 118960806) has the molecular formula C36H44F2N4O5 and a molecular weight of 650.77 g/mol. Its IUPAC name is tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate
PubChem CID118960806
Molecular FormulaC36H44F2N4O5
Molecular Weight650.77 g/mol
Exact Mass650.33
IUPAC Nametert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3cnc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3C)n2)CC1
InChIInChI=1S/C36H44F2N4O5/c1-6-45-34(43)25-12-14-41(15-13-25)32-9-7-8-30(40-32)28-19-27(37)20-29(38)33(28)46-22-26-21-39-31(18-23(26)2)24-10-16-42(17-11-24)35(44)47-36(3,4)5/h7-9,18-21,24-25H,6,10-17,22H2,1-5H3
InChIKeyYELXANDTAXGWFV-UHFFFAOYSA-N
XLogP7.20
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate (CID 118960806) is tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate is CCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3cnc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3C)n2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is YELXANDTAXGWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N4O5/c1-6-45-34(43)25-12-14-41(15-13-25)32-9-7-8-30(40-32)28-19-27(37)20-29(38)33(28)46-22-26-21-39-31(18-23(26)2)24-10-16-42(17-11-24)35(44)47-36(3,4)5/h7-9,18-21,24-25H,6,10-17,22H2,1-5H3.
What are the key properties of tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 650.77 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 118960806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).