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

C33H33F2N3O4 — CID 156505843

IUPACmethyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(c2c(F)cc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C33H33F2N3O4/c1-40-31(39)18-23-14-16-38(17-15-23)32-27(34)19-26(20-28(32)35)36-29-12-13-30(41-21-24-8-4-2-5-9-24)37-33(29)42-22-25-10-6-3-7-11-25/h2-13,19-20,23,36H,14-18,21-22H2,1H3
InChIKeyFUVSPQAGXZCWPW-UHFFFAOYSA-N
MW573.64 g/mol
LogP7.04
Rot. Bonds11

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

methyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate (PubChem CID 156505843) has the molecular formula C33H33F2N3O4 and a molecular weight of 573.64 g/mol. Its IUPAC name is methyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate
PubChem CID156505843
Molecular FormulaC33H33F2N3O4
Molecular Weight573.64 g/mol
Exact Mass573.24
IUPAC Namemethyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(c2c(F)cc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C33H33F2N3O4/c1-40-31(39)18-23-14-16-38(17-15-23)32-27(34)19-26(20-28(32)35)36-29-12-13-30(41-21-24-8-4-2-5-9-24)37-33(29)42-22-25-10-6-3-7-11-25/h2-13,19-20,23,36H,14-18,21-22H2,1H3
InChIKeyFUVSPQAGXZCWPW-UHFFFAOYSA-N
XLogP7.04
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate (CID 156505843) is methyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(c2c(F)cc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1.
What is the InChIKey of methyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate?
The InChIKey is FUVSPQAGXZCWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O4/c1-40-31(39)18-23-14-16-38(17-15-23)32-27(34)19-26(20-28(32)35)36-29-12-13-30(41-21-24-8-4-2-5-9-24)37-33(29)42-22-25-10-6-3-7-11-25/h2-13,19-20,23,36H,14-18,21-22H2,1H3.
What are the key properties of methyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate?
methyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate has a molecular weight of 573.64 g/mol, XLogP of 7.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 156505843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).