2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid

C21H22ClFN2O4 — CID 11633154

IUPAC2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClFN2O4/c22-17-3-6-19(29-14-21(27)28)16(12-17)13-24-7-9-25(10-8-24)20(26)11-15-1-4-18(23)5-2-15/h1-6,12H,7-11,13-14H2,(H,27,28)
InChIKeyJKYOGZWGUBGRIF-UHFFFAOYSA-N
MW420.87 g/mol
LogP2.83
Rot. Bonds7

About 2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 11633154) has the molecular formula C21H22ClFN2O4 and a molecular weight of 420.87 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID11633154
Molecular FormulaC21H22ClFN2O4
Molecular Weight420.87 g/mol
Exact Mass420.13
IUPAC Name2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClFN2O4/c22-17-3-6-19(29-14-21(27)28)16(12-17)13-24-7-9-25(10-8-24)20(26)11-15-1-4-18(23)5-2-15/h1-6,12H,7-11,13-14H2,(H,27,28)
InChIKeyJKYOGZWGUBGRIF-UHFFFAOYSA-N
XLogP2.83
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 87801849
1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 22264622
[2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate
CID 91420955
2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11655157
2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid
CID 77090451
1-[4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 87772112
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid
CID 69351894
2-[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69104589

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid (CID 11633154) is 2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is JKYOGZWGUBGRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O4/c22-17-3-6-19(29-14-21(27)28)16(12-17)13-24-7-9-25(10-8-24)20(26)11-15-1-4-18(23)5-2-15/h1-6,12H,7-11,13-14H2,(H,27,28).
What are the key properties of 2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 420.87 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 11633154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).