methyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate

C21H18Cl2F2N2O4 — CID 11583650

IUPACmethyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C21H18Cl2F2N2O4/c1-31-21(30)20(29)26-14-8-15(22)19(16(23)9-14)27-10-11(2-5-18(27)28)6-12-3-4-13(24)7-17(12)25/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,26,29)
InChIKeyBPNLLTZWXGRKLM-UHFFFAOYSA-N
MW471.29 g/mol
LogP4.37
Rot. Bonds4

About methyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate

methyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate (PubChem CID 11583650) has the molecular formula C21H18Cl2F2N2O4 and a molecular weight of 471.29 g/mol. Its IUPAC name is methyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate
PubChem CID11583650
Molecular FormulaC21H18Cl2F2N2O4
Molecular Weight471.29 g/mol
Exact Mass470.06
IUPAC Namemethyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C21H18Cl2F2N2O4/c1-31-21(30)20(29)26-14-8-15(22)19(16(23)9-14)27-10-11(2-5-18(27)28)6-12-3-4-13(24)7-17(12)25/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,26,29)
InChIKeyBPNLLTZWXGRKLM-UHFFFAOYSA-N
XLogP4.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.29
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate (CID 11583650) is methyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate is COC(=O)C(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1.
What is the InChIKey of methyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate?
The InChIKey is BPNLLTZWXGRKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F2N2O4/c1-31-21(30)20(29)26-14-8-15(22)19(16(23)9-14)27-10-11(2-5-18(27)28)6-12-3-4-13(24)7-17(12)25/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,26,29).
What are the key properties of methyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate?
methyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate has a molecular weight of 471.29 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-2-oxoacetate is sourced from PubChem (CID 11583650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).