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

C20H17Cl2F2NO3 — CID 23022159

IUPACmethyl 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoate
SMILESCOC(=O)c1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C20H17Cl2F2NO3/c1-28-20(27)13-7-15(21)19(16(22)8-13)25-10-11(2-5-18(25)26)6-12-3-4-14(23)9-17(12)24/h3-4,7-9,11H,2,5-6,10H2,1H3
InChIKeyPLCRJEFTLLAXKN-UHFFFAOYSA-N
MW428.26 g/mol
LogP5.04
Rot. Bonds4

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

methyl 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoate (PubChem CID 23022159) has the molecular formula C20H17Cl2F2NO3 and a molecular weight of 428.26 g/mol. Its IUPAC name is methyl 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoate
PubChem CID23022159
Molecular FormulaC20H17Cl2F2NO3
Molecular Weight428.26 g/mol
Exact Mass427.06
IUPAC Namemethyl 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoate
SMILESCOC(=O)c1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C20H17Cl2F2NO3/c1-28-20(27)13-7-15(21)19(16(22)8-13)25-10-11(2-5-18(25)26)6-12-3-4-14(23)9-17(12)24/h3-4,7-9,11H,2,5-6,10H2,1H3
InChIKeyPLCRJEFTLLAXKN-UHFFFAOYSA-N
XLogP5.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.26
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoate?
The IUPAC name of methyl 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoate (CID 23022159) is methyl 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoate.
What is the SMILES notation for methyl 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoate?
The canonical SMILES for methyl 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoate is COC(=O)c1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1.
What is the InChIKey of methyl 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoate?
The InChIKey is PLCRJEFTLLAXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F2NO3/c1-28-20(27)13-7-15(21)19(16(22)8-13)25-10-11(2-5-18(25)26)6-12-3-4-14(23)9-17(12)24/h3-4,7-9,11H,2,5-6,10H2,1H3.
What are the key properties of methyl 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoate?
methyl 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoate has a molecular weight of 428.26 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoate is sourced from PubChem (CID 23022159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).