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

C22H20Cl2F2N2O4 — CID 10128083

IUPAC4-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C22H20Cl2F2N2O4/c23-16-9-15(27-19(29)4-6-21(31)32)10-17(24)22(16)28-11-12(1-5-20(28)30)7-13-2-3-14(25)8-18(13)26/h2-3,8-10,12H,1,4-7,11H2,(H,27,29)(H,31,32)
InChIKeyLZDRBAJUNNVMEQ-UHFFFAOYSA-N
MW485.31 g/mol
LogP5.06
Rot. Bonds7

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

4-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-4-oxobutanoic acid (PubChem CID 10128083) has the molecular formula C22H20Cl2F2N2O4 and a molecular weight of 485.31 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-4-oxobutanoic acid
PubChem CID10128083
Molecular FormulaC22H20Cl2F2N2O4
Molecular Weight485.31 g/mol
Exact Mass484.08
IUPAC Name4-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C22H20Cl2F2N2O4/c23-16-9-15(27-19(29)4-6-21(31)32)10-17(24)22(16)28-11-12(1-5-20(28)30)7-13-2-3-14(25)8-18(13)26/h2-3,8-10,12H,1,4-7,11H2,(H,27,29)(H,31,32)
InChIKeyLZDRBAJUNNVMEQ-UHFFFAOYSA-N
XLogP5.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.31
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-4-oxobutanoic acid (CID 10128083) is 4-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1.
What is the InChIKey of 4-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-4-oxobutanoic acid?
The InChIKey is LZDRBAJUNNVMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F2N2O4/c23-16-9-15(27-19(29)4-6-21(31)32)10-17(24)22(16)28-11-12(1-5-20(28)30)7-13-2-3-14(25)8-18(13)26/h2-3,8-10,12H,1,4-7,11H2,(H,27,29)(H,31,32).
What are the key properties of 4-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-4-oxobutanoic acid?
4-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-4-oxobutanoic acid has a molecular weight of 485.31 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 10128083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).