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

C22H21Cl2F2NO3 — CID 23022209

IUPACmethyl 3-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C22H21Cl2F2NO3/c1-30-21(29)7-3-13-9-17(23)22(18(24)10-13)27-12-14(2-6-20(27)28)8-15-4-5-16(25)11-19(15)26/h4-5,9-11,14H,2-3,6-8,12H2,1H3
InChIKeyGPCRXFUZXPAMEX-UHFFFAOYSA-N
MW456.32 g/mol
LogP5.36
Rot. Bonds6

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

methyl 3-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]propanoate (PubChem CID 23022209) has the molecular formula C22H21Cl2F2NO3 and a molecular weight of 456.32 g/mol. Its IUPAC name is methyl 3-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]propanoate
PubChem CID23022209
Molecular FormulaC22H21Cl2F2NO3
Molecular Weight456.32 g/mol
Exact Mass455.09
IUPAC Namemethyl 3-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C22H21Cl2F2NO3/c1-30-21(29)7-3-13-9-17(23)22(18(24)10-13)27-12-14(2-6-20(27)28)8-15-4-5-16(25)11-19(15)26/h4-5,9-11,14H,2-3,6-8,12H2,1H3
InChIKeyGPCRXFUZXPAMEX-UHFFFAOYSA-N
XLogP5.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.32
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]propanoate (CID 23022209) is methyl 3-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]propanoate is COC(=O)CCc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1.
What is the InChIKey of methyl 3-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]propanoate?
The InChIKey is GPCRXFUZXPAMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F2NO3/c1-30-21(29)7-3-13-9-17(23)22(18(24)10-13)27-12-14(2-6-20(27)28)8-15-4-5-16(25)11-19(15)26/h4-5,9-11,14H,2-3,6-8,12H2,1H3.
What are the key properties of methyl 3-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]propanoate?
methyl 3-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]propanoate has a molecular weight of 456.32 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]propanoate is sourced from PubChem (CID 23022209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).