3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid

C23H25F2NO5 — CID 52933763

IUPAC3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)C(C)C(=O)O)C2)cc1
InChIInChI=1S/C23H25F2NO5/c1-14(23(28)29)22(27)26-9-3-4-15(12-26)13-31-17-7-5-16(6-8-17)18-10-19(24)20(25)11-21(18)30-2/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,28,29)
InChIKeyZKGBFOUKCSFWSB-UHFFFAOYSA-N
MW433.45 g/mol
LogP3.98
Rot. Bonds7

About 3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid

3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid (PubChem CID 52933763) has the molecular formula C23H25F2NO5 and a molecular weight of 433.45 g/mol. Its IUPAC name is 3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
PubChem CID52933763
Molecular FormulaC23H25F2NO5
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)C(C)C(=O)O)C2)cc1
InChIInChI=1S/C23H25F2NO5/c1-14(23(28)29)22(27)26-9-3-4-15(12-26)13-31-17-7-5-16(6-8-17)18-10-19(24)20(25)11-21(18)30-2/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,28,29)
InChIKeyZKGBFOUKCSFWSB-UHFFFAOYSA-N
XLogP3.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid (CID 52933763) is 3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid is COc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)C(C)C(=O)O)C2)cc1.
What is the InChIKey of 3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The InChIKey is ZKGBFOUKCSFWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO5/c1-14(23(28)29)22(27)26-9-3-4-15(12-26)13-31-17-7-5-16(6-8-17)18-10-19(24)20(25)11-21(18)30-2/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,28,29).
What are the key properties of 3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid?
3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid has a molecular weight of 433.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 52933763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).