2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid

C23H25ClFNO5 — CID 10343723

IUPAC2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
SMILESCC1CN(C(=O)COc2ccc(Cl)cc2CC(=O)O)C(C)CC1Oc1ccc(F)cc1
InChIInChI=1S/C23H25ClFNO5/c1-14-12-26(15(2)9-21(14)31-19-6-4-18(25)5-7-19)22(27)13-30-20-8-3-17(24)10-16(20)11-23(28)29/h3-8,10,14-15,21H,9,11-13H2,1-2H3,(H,28,29)
InChIKeyKIUVTUYTRWWWJV-UHFFFAOYSA-N
MW449.91 g/mol
LogP4.19
Rot. Bonds7

About 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid

2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid (PubChem CID 10343723) has the molecular formula C23H25ClFNO5 and a molecular weight of 449.91 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
PubChem CID10343723
Molecular FormulaC23H25ClFNO5
Molecular Weight449.91 g/mol
Exact Mass449.14
IUPAC Name2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
SMILESCC1CN(C(=O)COc2ccc(Cl)cc2CC(=O)O)C(C)CC1Oc1ccc(F)cc1
InChIInChI=1S/C23H25ClFNO5/c1-14-12-26(15(2)9-21(14)31-19-6-4-18(25)5-7-19)22(27)13-30-20-8-3-17(24)10-16(20)11-23(28)29/h3-8,10,14-15,21H,9,11-13H2,1-2H3,(H,28,29)
InChIKeyKIUVTUYTRWWWJV-UHFFFAOYSA-N
XLogP4.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid (CID 10343723) is 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid is CC1CN(C(=O)COc2ccc(Cl)cc2CC(=O)O)C(C)CC1Oc1ccc(F)cc1.
What is the InChIKey of 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
The InChIKey is KIUVTUYTRWWWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFNO5/c1-14-12-26(15(2)9-21(14)31-19-6-4-18(25)5-7-19)22(27)13-30-20-8-3-17(24)10-16(20)11-23(28)29/h3-8,10,14-15,21H,9,11-13H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid has a molecular weight of 449.91 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)-2,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid is sourced from PubChem (CID 10343723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).