2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid

C21H18F3N3O6 — CID 123580714

IUPAC2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cn2)C1=O
InChIInChI=1S/C21H18F3N3O6/c22-21(23,24)12-1-4-14(5-2-12)33-15-6-3-13(25-9-15)11-27-8-7-16(28)18(20(27)32)19(31)26-10-17(29)30/h1-6,9,18H,7-8,10-11H2,(H,26,31)(H,29,30)
InChIKeyVNMOOXRYURDBOC-UHFFFAOYSA-N
MW465.38 g/mol
LogP2.01
Rot. Bonds7

About 2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid

2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid (PubChem CID 123580714) has the molecular formula C21H18F3N3O6 and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid
PubChem CID123580714
Molecular FormulaC21H18F3N3O6
Molecular Weight465.38 g/mol
Exact Mass465.11
IUPAC Name2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cn2)C1=O
InChIInChI=1S/C21H18F3N3O6/c22-21(23,24)12-1-4-14(5-2-12)33-15-6-3-13(25-9-15)11-27-8-7-16(28)18(20(27)32)19(31)26-10-17(29)30/h1-6,9,18H,7-8,10-11H2,(H,26,31)(H,29,30)
InChIKeyVNMOOXRYURDBOC-UHFFFAOYSA-N
XLogP2.01
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic 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

2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123220088
2-[[2,4-dioxo-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123432227
2-[[1-[[5-(4-fluorophenoxy)-2-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73053017
2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123866441
2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123354299
2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid
CID 123895942
2-[[2,4-dioxo-1-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123407490
5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 123595924
2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123398814
2-[[1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123445312
2-[[1-[[6-(3-chlorophenoxy)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123280608
2-[[1-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123969463

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid (CID 123580714) is 2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cn2)C1=O.
What is the InChIKey of 2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid?
The InChIKey is VNMOOXRYURDBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O6/c22-21(23,24)12-1-4-14(5-2-12)33-15-6-3-13(25-9-15)11-27-8-7-16(28)18(20(27)32)19(31)26-10-17(29)30/h1-6,9,18H,7-8,10-11H2,(H,26,31)(H,29,30).
What are the key properties of 2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid?
2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid has a molecular weight of 465.38 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123580714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).