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

C36H44F2N4O5 — CID 118960828

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

tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-6-methyl-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 118960828) 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]-6-methyl-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-6-methyl-2-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 118960828
• Molecular Formula: C36H44F2N4O5
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.33
• IUPAC Name: tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-6-methyl-2-pyridinyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)nc3C)n2)CC1
• InChI: InChI=1S/C36H44F2N4O5/c1-6-45-34(43)25-14-16-41(17-15-25)32-9-7-8-31(40-32)28-20-27(37)21-29(38)33(28)46-22-26-10-11-30(39-23(26)2)24-12-18-42(19-13-24)35(44)47-36(3,4)5/h7-11,20-21,24-25H,6,12-19,22H2,1-5H3
• InChIKey: HGKQSBDGTXUHIO-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 94.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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]-6-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]-6-methyl-2-pyridinyl]piperidine-1-carboxylate (CID 118960828) is tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-6-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]-6-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]-6-methyl-2-pyridinyl]piperidine-1-carboxylate is CCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)nc3C)n2)CC1.

What is the InChIKey of tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-6-methyl-2-pyridinyl]piperidine-1-carboxylate?

The InChIKey is HGKQSBDGTXUHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N4O5/c1-6-45-34(43)25-14-16-41(17-15-25)32-9-7-8-31(40-32)28-20-27(37)21-29(38)33(28)46-22-26-10-11-30(39-23(26)2)24-12-18-42(19-13-24)35(44)47-36(3,4)5/h7-11,20-21,24-25H,6,12-19,22H2,1-5H3.

What are the key properties of tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-6-methyl-2-pyridinyl]piperidine-1-carboxylate?

tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-6-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]-6-methyl-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 118960828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).