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

C23H22Cl2F2N2O4 — CID 10152322

IUPAC5-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C23H22Cl2F2N2O4/c24-17-10-16(28-20(30)2-1-3-22(32)33)11-18(25)23(17)29-12-13(4-7-21(29)31)8-14-5-6-15(26)9-19(14)27/h5-6,9-11,13H,1-4,7-8,12H2,(H,28,30)(H,32,33)
InChIKeyJMMBNWLWPMMHQE-UHFFFAOYSA-N
MW499.34 g/mol
LogP5.45
Rot. Bonds8

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

5-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-5-oxopentanoic acid (PubChem CID 10152322) has the molecular formula C23H22Cl2F2N2O4 and a molecular weight of 499.34 g/mol. Its IUPAC name is 5-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-5-oxopentanoic acid
PubChem CID10152322
Molecular FormulaC23H22Cl2F2N2O4
Molecular Weight499.34 g/mol
Exact Mass498.09
IUPAC Name5-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C23H22Cl2F2N2O4/c24-17-10-16(28-20(30)2-1-3-22(32)33)11-18(25)23(17)29-12-13(4-7-21(29)31)8-14-5-6-15(26)9-19(14)27/h5-6,9-11,13H,1-4,7-8,12H2,(H,28,30)(H,32,33)
InChIKeyJMMBNWLWPMMHQE-UHFFFAOYSA-N
XLogP5.45
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.34
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-5-oxopentanoic acid (CID 10152322) is 5-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1.
What is the InChIKey of 5-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-5-oxopentanoic acid?
The InChIKey is JMMBNWLWPMMHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F2N2O4/c24-17-10-16(28-20(30)2-1-3-22(32)33)11-18(25)23(17)29-12-13(4-7-21(29)31)8-14-5-6-15(26)9-19(14)27/h5-6,9-11,13H,1-4,7-8,12H2,(H,28,30)(H,32,33).
What are the key properties of 5-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-5-oxopentanoic acid?
5-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-5-oxopentanoic acid has a molecular weight of 499.34 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 10152322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).