methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate

C29H28F2N2O5 — CID 171683477

IUPACmethyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccc(C3CCN(C(=O)Cc4cccc(F)c4F)CC3)cc2)cc1
InChIInChI=1S/C29H28F2N2O5/c1-37-29(36)21-7-11-24(12-8-21)38-18-26(34)32-23-9-5-19(6-10-23)20-13-15-33(16-14-20)27(35)17-22-3-2-4-25(30)28(22)31/h2-12,20H,13-18H2,1H3,(H,32,34)
InChIKeyWBZBCADRXJRQGH-UHFFFAOYSA-N
MW522.55 g/mol
LogP4.72
Rot. Bonds8

About methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate

methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate (PubChem CID 171683477) has the molecular formula C29H28F2N2O5 and a molecular weight of 522.55 g/mol. Its IUPAC name is methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate
PubChem CID171683477
Molecular FormulaC29H28F2N2O5
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Namemethyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccc(C3CCN(C(=O)Cc4cccc(F)c4F)CC3)cc2)cc1
InChIInChI=1S/C29H28F2N2O5/c1-37-29(36)21-7-11-24(12-8-21)38-18-26(34)32-23-9-5-19(6-10-23)20-13-15-33(16-14-20)27(35)17-22-3-2-4-25(30)28(22)31/h2-12,20H,13-18H2,1H3,(H,32,34)
InChIKeyWBZBCADRXJRQGH-UHFFFAOYSA-N
XLogP4.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate
CID 171683316
N-[4-[1-(4,5-dimethoxy-2-methylbenzoyl)piperidin-4-yl]phenyl]-2-(4-fluorophenoxy)acetamide
CID 171685696
4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
CID 17172239
methyl 4-[[2-(3-fluorophenoxy)acetyl]amino]benzoate
CID 7834630
methyl N-[3-[4-[4-[3-(2-fluorophenyl)propanoylamino]phenyl]piperidine-1-carbonyl]phenyl]carbamate
CID 171685110
methyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]benzoate
CID 7667243
methyl 4-[[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]amino]benzoate
CID 45374668
methyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 710358
methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate
CID 7694499
methyl 4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]benzoate
CID 7950516
propan-2-yl 4-[[2-(4-methoxycarbonylphenoxy)acetyl]amino]benzoate
CID 7965181
methyl 4-[[2-[2-(2-fluorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7796353

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate (CID 171683477) is methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2ccc(C3CCN(C(=O)Cc4cccc(F)c4F)CC3)cc2)cc1.
What is the InChIKey of methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate?
The InChIKey is WBZBCADRXJRQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O5/c1-37-29(36)21-7-11-24(12-8-21)38-18-26(34)32-23-9-5-19(6-10-23)20-13-15-33(16-14-20)27(35)17-22-3-2-4-25(30)28(22)31/h2-12,20H,13-18H2,1H3,(H,32,34).
What are the key properties of methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate?
methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate has a molecular weight of 522.55 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 171683477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).