tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate

C36H39F2N3O5 — CID 156505942

IUPACtert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2c(F)cc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C36H39F2N3O5/c1-35(2,3)46-32(42)22-36(43)16-18-41(19-17-36)33-28(37)20-27(21-29(33)38)39-30-14-15-31(44-23-25-10-6-4-7-11-25)40-34(30)45-24-26-12-8-5-9-13-26/h4-15,20-21,39,43H,16-19,22-24H2,1-3H3
InChIKeyVYYOFVFUMUHEBT-UHFFFAOYSA-N
MW631.72 g/mol
LogP7.32
Rot. Bonds11

About tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate

tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate (PubChem CID 156505942) has the molecular formula C36H39F2N3O5 and a molecular weight of 631.72 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate
PubChem CID156505942
Molecular FormulaC36H39F2N3O5
Molecular Weight631.72 g/mol
Exact Mass631.29
IUPAC Nametert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2c(F)cc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C36H39F2N3O5/c1-35(2,3)46-32(42)22-36(43)16-18-41(19-17-36)33-28(37)20-27(21-29(33)38)39-30-14-15-31(44-23-25-10-6-4-7-11-25)40-34(30)45-24-26-12-8-5-9-13-26/h4-15,20-21,39,43H,16-19,22-24H2,1-3H3
InChIKeyVYYOFVFUMUHEBT-UHFFFAOYSA-N
XLogP7.32
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.72
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate (CID 156505942) is tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1(O)CCN(c2c(F)cc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1.
What is the InChIKey of tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The InChIKey is VYYOFVFUMUHEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F2N3O5/c1-35(2,3)46-32(42)22-36(43)16-18-41(19-17-36)33-28(37)20-27(21-29(33)38)39-30-14-15-31(44-23-25-10-6-4-7-11-25)40-34(30)45-24-26-12-8-5-9-13-26/h4-15,20-21,39,43H,16-19,22-24H2,1-3H3.
What are the key properties of tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate has a molecular weight of 631.72 g/mol, XLogP of 7.32, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate is sourced from PubChem (CID 156505942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).