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

C36H39F2N3O4 — CID 156516190

IUPACtert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(c2c(F)cc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C36H39F2N3O4/c1-36(2,3)45-33(42)20-25-16-18-41(19-17-25)34-29(37)21-28(22-30(34)38)39-31-14-15-32(43-23-26-10-6-4-7-11-26)40-35(31)44-24-27-12-8-5-9-13-27/h4-15,21-22,25,39H,16-20,23-24H2,1-3H3
InChIKeyVRJDFEFRGRRUBW-UHFFFAOYSA-N
MW615.72 g/mol
LogP8.21
Rot. Bonds11

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

tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate (PubChem CID 156516190) has the molecular formula C36H39F2N3O4 and a molecular weight of 615.72 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate
PubChem CID156516190
Molecular FormulaC36H39F2N3O4
Molecular Weight615.72 g/mol
Exact Mass615.29
IUPAC Nametert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(c2c(F)cc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C36H39F2N3O4/c1-36(2,3)45-33(42)20-25-16-18-41(19-17-25)34-29(37)21-28(22-30(34)38)39-31-14-15-32(43-23-26-10-6-4-7-11-26)40-35(31)44-24-27-12-8-5-9-13-27/h4-15,21-22,25,39H,16-20,23-24H2,1-3H3
InChIKeyVRJDFEFRGRRUBW-UHFFFAOYSA-N
XLogP8.21
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.72
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]piperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate (CID 156516190) is tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1CCN(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]piperidin-4-yl]acetate?
The InChIKey is VRJDFEFRGRRUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F2N3O4/c1-36(2,3)45-33(42)20-25-16-18-41(19-17-25)34-29(37)21-28(22-30(34)38)39-31-14-15-32(43-23-26-10-6-4-7-11-26)40-35(31)44-24-27-12-8-5-9-13-27/h4-15,21-22,25,39H,16-20,23-24H2,1-3H3.
What are the key properties of tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate?
tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate has a molecular weight of 615.72 g/mol, XLogP of 8.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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]piperidin-4-yl]acetate is sourced from PubChem (CID 156516190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).