2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid

C20H19F3N2O4 — CID 155534638

IUPAC2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1N1CCN(C(=O)COc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19F3N2O4/c21-20(22,23)14-4-3-5-15(12-14)29-13-18(26)25-10-8-24(9-11-25)17-7-2-1-6-16(17)19(27)28/h1-7,12H,8-11,13H2,(H,27,28)
InChIKeyNDXBYHACBBKNGG-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.13
Rot. Bonds5

About 2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid

2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid (PubChem CID 155534638) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid
PubChem CID155534638
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1N1CCN(C(=O)COc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19F3N2O4/c21-20(22,23)14-4-3-5-15(12-14)29-13-18(26)25-10-8-24(9-11-25)17-7-2-1-6-16(17)19(27)28/h1-7,12H,8-11,13H2,(H,27,28)
InChIKeyNDXBYHACBBKNGG-UHFFFAOYSA-N
XLogP3.13
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid (CID 155534638) is 2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccccc1N1CCN(C(=O)COc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid?
The InChIKey is NDXBYHACBBKNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c21-20(22,23)14-4-3-5-15(12-14)29-13-18(26)25-10-8-24(9-11-25)17-7-2-1-6-16(17)19(27)28/h1-7,12H,8-11,13H2,(H,27,28).
What are the key properties of 2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid?
2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid has a molecular weight of 408.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 155534638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).