3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid

C20H20F3N3O3 — CID 20930241

IUPAC3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)ccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H20F3N3O3/c1-13(27)24-17-11-14(19(28)29)5-6-18(17)26-9-7-25(8-10-26)16-4-2-3-15(12-16)20(21,22)23/h2-6,11-12H,7-10H2,1H3,(H,24,27)(H,28,29)
InChIKeyOYOFAFSNNCFUSL-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.69
Rot. Bonds4

About 3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid

3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid (PubChem CID 20930241) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid
PubChem CID20930241
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)ccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H20F3N3O3/c1-13(27)24-17-11-14(19(28)29)5-6-18(17)26-9-7-25(8-10-26)16-4-2-3-15(12-16)20(21,22)23/h2-6,11-12H,7-10H2,1H3,(H,24,27)(H,28,29)
InChIKeyOYOFAFSNNCFUSL-UHFFFAOYSA-N
XLogP3.69
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053999
4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid
CID 91897558
N-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1329053
N-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylphenyl]acetamide
CID 34786928
N-(4-acetylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;hydrochloride
CID 171700191
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 3604633
3-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 1194264
N-(2,4-difluorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 50875751
3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 44547277
(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide
CID 15942812
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
N-(2-morpholin-4-ylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 3717651

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid (CID 20930241) is 3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid is CC(=O)Nc1cc(C(=O)O)ccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid?
The InChIKey is OYOFAFSNNCFUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-13(27)24-17-11-14(19(28)29)5-6-18(17)26-9-7-25(8-10-26)16-4-2-3-15(12-16)20(21,22)23/h2-6,11-12H,7-10H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid?
3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid has a molecular weight of 407.39 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 20930241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).