2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid

C22H23F2NO5 — CID 22399101

IUPAC2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C2(O)CCN(C(=O)c3ccc(F)cc3F)CC2)cc1)C(=O)O
InChIInChI=1S/C22H23F2NO5/c1-21(2,20(27)28)30-16-6-3-14(4-7-16)22(29)9-11-25(12-10-22)19(26)17-8-5-15(23)13-18(17)24/h3-8,13,29H,9-12H2,1-2H3,(H,27,28)
InChIKeyAALHRAJUBXECAR-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.33
Rot. Bonds5

About 2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid

2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 22399101) has the molecular formula C22H23F2NO5 and a molecular weight of 419.42 g/mol. Its IUPAC name is 2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid
PubChem CID22399101
Molecular FormulaC22H23F2NO5
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C2(O)CCN(C(=O)c3ccc(F)cc3F)CC2)cc1)C(=O)O
InChIInChI=1S/C22H23F2NO5/c1-21(2,20(27)28)30-16-6-3-14(4-7-16)22(29)9-11-25(12-10-22)19(26)17-8-5-15(23)13-18(17)24/h3-8,13,29H,9-12H2,1-2H3,(H,27,28)
InChIKeyAALHRAJUBXECAR-UHFFFAOYSA-N
XLogP3.33
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
CID 22399428
(2,4-difluorophenyl)-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone
CID 16668261
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 119316330
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methyl-2-phenoxypropan-1-one
CID 110346352
(2-fluoro-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404168
(2,4-difluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005353
(2,4-difluorophenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585099
(2-fluoro-4-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 70215265
phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809187
1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726359

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid (CID 22399101) is 2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(C2(O)CCN(C(=O)c3ccc(F)cc3F)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is AALHRAJUBXECAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO5/c1-21(2,20(27)28)30-16-6-3-14(4-7-16)22(29)9-11-25(12-10-22)19(26)17-8-5-15(23)13-18(17)24/h3-8,13,29H,9-12H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid?
2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 419.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 22399101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).