ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate

C22H23ClF2N2O3 — CID 23022253

IUPACethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c1
InChIInChI=1S/C22H23ClF2N2O3/c1-2-30-22(29)12-26-17-6-7-18(23)20(11-17)27-13-14(3-8-21(27)28)9-15-4-5-16(24)10-19(15)25/h4-7,10-11,14,26H,2-3,8-9,12-13H2,1H3
InChIKeyMXWYXYJNNHMJPK-UHFFFAOYSA-N
MW436.89 g/mol
LogP4.58
Rot. Bonds7

About ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate

ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate (PubChem CID 23022253) has the molecular formula C22H23ClF2N2O3 and a molecular weight of 436.89 g/mol. Its IUPAC name is ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate
PubChem CID23022253
Molecular FormulaC22H23ClF2N2O3
Molecular Weight436.89 g/mol
Exact Mass436.14
IUPAC Nameethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c1
InChIInChI=1S/C22H23ClF2N2O3/c1-2-30-22(29)12-26-17-6-7-18(23)20(11-17)27-13-14(3-8-21(27)28)9-15-4-5-16(24)10-19(15)25/h4-7,10-11,14,26H,2-3,8-9,12-13H2,1H3
InChIKeyMXWYXYJNNHMJPK-UHFFFAOYSA-N
XLogP4.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]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 ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate?
The IUPAC name of ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate (CID 23022253) is ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate?
The canonical SMILES for ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate is CCOC(=O)CNc1ccc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c1.
What is the InChIKey of ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate?
The InChIKey is MXWYXYJNNHMJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N2O3/c1-2-30-22(29)12-26-17-6-7-18(23)20(11-17)27-13-14(3-8-21(27)28)9-15-4-5-16(24)10-19(15)25/h4-7,10-11,14,26H,2-3,8-9,12-13H2,1H3.
What are the key properties of ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate?
ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate has a molecular weight of 436.89 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate is sourced from PubChem (CID 23022253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).