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

C23H22BrFN2O5 — CID 58678157

IUPAC2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
SMILESN#CC1(C(O)c2ccc(F)cc2)CCN(C(=O)COc2ccc(Br)cc2CC(=O)O)CC1
InChIInChI=1S/C23H22BrFN2O5/c24-17-3-6-19(16(11-17)12-21(29)30)32-13-20(28)27-9-7-23(14-26,8-10-27)22(31)15-1-4-18(25)5-2-15/h1-6,11,22,31H,7-10,12-13H2,(H,29,30)
InChIKeySBHBEUXWTGQVAU-UHFFFAOYSA-N
MW505.34 g/mol
LogP3.46
Rot. Bonds7

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

2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid (PubChem CID 58678157) has the molecular formula C23H22BrFN2O5 and a molecular weight of 505.34 g/mol. Its IUPAC name is 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
PubChem CID58678157
Molecular FormulaC23H22BrFN2O5
Molecular Weight505.34 g/mol
Exact Mass504.07
IUPAC Name2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
SMILESN#CC1(C(O)c2ccc(F)cc2)CCN(C(=O)COc2ccc(Br)cc2CC(=O)O)CC1
InChIInChI=1S/C23H22BrFN2O5/c24-17-3-6-19(16(11-17)12-21(29)30)32-13-20(28)27-9-7-23(14-26,8-10-27)22(31)15-1-4-18(25)5-2-15/h1-6,11,22,31H,7-10,12-13H2,(H,29,30)
InChIKeySBHBEUXWTGQVAU-UHFFFAOYSA-N
XLogP3.46
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.34
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid with MolForge

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Related Compounds

methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678169
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251036
methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate
CID 58678149
methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678222
2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
CID 894151
[2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 91049398
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79137499
methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678171
1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone
CID 43277454
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
2-[2-(2-aminopropyl)-4-bromophenoxy]-1-morpholin-4-ylethanone
CID 60907715

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
The IUPAC name of 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid (CID 58678157) is 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid is N#CC1(C(O)c2ccc(F)cc2)CCN(C(=O)COc2ccc(Br)cc2CC(=O)O)CC1.
What is the InChIKey of 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
The InChIKey is SBHBEUXWTGQVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN2O5/c24-17-3-6-19(16(11-17)12-21(29)30)32-13-20(28)27-9-7-23(14-26,8-10-27)22(31)15-1-4-18(25)5-2-15/h1-6,11,22,31H,7-10,12-13H2,(H,29,30).
What are the key properties of 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid has a molecular weight of 505.34 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid is sourced from PubChem (CID 58678157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).