methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate

C23H25BrFNO5 — CID 58678169

IUPACmethyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
SMILESCOC(=O)Cc1cc(Br)ccc1OCC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H25BrFNO5/c1-30-22(28)13-17-12-18(24)4-7-20(17)31-15-21(27)26-10-8-23(29,9-11-26)14-16-2-5-19(25)6-3-16/h2-7,12,29H,8-11,13-15H2,1H3
InChIKeyWRDDPJQDPICFGG-UHFFFAOYSA-N
MW494.36 g/mol
LogP3.28
Rot. Bonds7

About methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate

methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate (PubChem CID 58678169) has the molecular formula C23H25BrFNO5 and a molecular weight of 494.36 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
PubChem CID58678169
Molecular FormulaC23H25BrFNO5
Molecular Weight494.36 g/mol
Exact Mass493.09
IUPAC Namemethyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
SMILESCOC(=O)Cc1cc(Br)ccc1OCC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H25BrFNO5/c1-30-22(28)13-17-12-18(24)4-7-20(17)31-15-21(27)26-10-8-23(29,9-11-26)14-16-2-5-19(25)6-3-16/h2-7,12,29H,8-11,13-15H2,1H3
InChIKeyWRDDPJQDPICFGG-UHFFFAOYSA-N
XLogP3.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate?
The IUPAC name of methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate (CID 58678169) is methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate is COC(=O)Cc1cc(Br)ccc1OCC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate?
The InChIKey is WRDDPJQDPICFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFNO5/c1-30-22(28)13-17-12-18(24)4-7-20(17)31-15-21(27)26-10-8-23(29,9-11-26)14-16-2-5-19(25)6-3-16/h2-7,12,29H,8-11,13-15H2,1H3.
What are the key properties of methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate?
methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate has a molecular weight of 494.36 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate is sourced from PubChem (CID 58678169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).