4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid

C22H20F3N3O4 — CID 2835892

IUPAC4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)15-2-1-3-17(12-15)26-8-10-27(11-9-26)18-13-19(29)28(20(18)30)16-6-4-14(5-7-16)21(31)32/h1-7,12,18H,8-11,13H2,(H,31,32)
InChIKeyAWDFOJFFZDKVDA-UHFFFAOYSA-N
MW447.41 g/mol
LogP2.86
Rot. Bonds4

About 4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid

4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid (PubChem CID 2835892) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid
PubChem CID2835892
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)15-2-1-3-17(12-15)26-8-10-27(11-9-26)18-13-19(29)28(20(18)30)16-6-4-14(5-7-16)21(31)32/h1-7,12,18H,8-11,13H2,(H,31,32)
InChIKeyAWDFOJFFZDKVDA-UHFFFAOYSA-N
XLogP2.86
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid (CID 2835892) is 4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)CC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1.
What is the InChIKey of 4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is AWDFOJFFZDKVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c23-22(24,25)15-2-1-3-17(12-15)26-8-10-27(11-9-26)18-13-19(29)28(20(18)30)16-6-4-14(5-7-16)21(31)32/h1-7,12,18H,8-11,13H2,(H,31,32).
What are the key properties of 4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid?
4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 447.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 2835892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).