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

C19H15Cl2F2NO3 — CID 23022250

IUPAC3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C19H15Cl2F2NO3/c20-14-6-12(19(26)27)7-15(21)18(14)24-9-10(1-4-17(24)25)5-11-2-3-13(22)8-16(11)23/h2-3,6-8,10H,1,4-5,9H2,(H,26,27)
InChIKeyFFHHTYOHPLSHDA-UHFFFAOYSA-N
MW414.24 g/mol
LogP4.96
Rot. Bonds4

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

3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid (PubChem CID 23022250) has the molecular formula C19H15Cl2F2NO3 and a molecular weight of 414.24 g/mol. Its IUPAC name is 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid
PubChem CID23022250
Molecular FormulaC19H15Cl2F2NO3
Molecular Weight414.24 g/mol
Exact Mass413.04
IUPAC Name3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C19H15Cl2F2NO3/c20-14-6-12(19(26)27)7-15(21)18(14)24-9-10(1-4-17(24)25)5-11-2-3-13(22)8-16(11)23/h2-3,6-8,10H,1,4-5,9H2,(H,26,27)
InChIKeyFFHHTYOHPLSHDA-UHFFFAOYSA-N
XLogP4.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid (CID 23022250) is 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid is O=C(O)c1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid?
The InChIKey is FFHHTYOHPLSHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F2NO3/c20-14-6-12(19(26)27)7-15(21)18(14)24-9-10(1-4-17(24)25)5-11-2-3-13(22)8-16(11)23/h2-3,6-8,10H,1,4-5,9H2,(H,26,27).
What are the key properties of 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid?
3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid has a molecular weight of 414.24 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid is sourced from PubChem (CID 23022250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).