2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid

C22H23BrFNO4 — CID 58678124

IUPAC2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)ccc1OCC(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23BrFNO4/c23-18-3-6-20(17(12-18)13-22(27)28)29-14-21(26)25-9-7-16(8-10-25)11-15-1-4-19(24)5-2-15/h1-6,12,16H,7-11,13-14H2,(H,27,28)
InChIKeyQCLFTTRPGYRVFT-UHFFFAOYSA-N
MW464.33 g/mol
LogP4.08
Rot. Bonds7

About 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid

2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid (PubChem CID 58678124) has the molecular formula C22H23BrFNO4 and a molecular weight of 464.33 g/mol. Its IUPAC name is 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
PubChem CID58678124
Molecular FormulaC22H23BrFNO4
Molecular Weight464.33 g/mol
Exact Mass463.08
IUPAC Name2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)ccc1OCC(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23BrFNO4/c23-18-3-6-20(17(12-18)13-22(27)28)29-14-21(26)25-9-7-16(8-10-25)11-15-1-4-19(24)5-2-15/h1-6,12,16H,7-11,13-14H2,(H,27,28)
InChIKeyQCLFTTRPGYRVFT-UHFFFAOYSA-N
XLogP4.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
The IUPAC name of 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid (CID 58678124) is 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid is O=C(O)Cc1cc(Br)ccc1OCC(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
The InChIKey is QCLFTTRPGYRVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFNO4/c23-18-3-6-20(17(12-18)13-22(27)28)29-14-21(26)25-9-7-16(8-10-25)11-15-1-4-19(24)5-2-15/h1-6,12,16H,7-11,13-14H2,(H,27,28).
What are the key properties of 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid has a molecular weight of 464.33 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid is sourced from PubChem (CID 58678124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).