[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate

C22H20F3NO5 — CID 42941957

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate
SMILESCc1cc(C(=O)COC(=O)CC(O)(c2ccco2)C(F)(F)F)c(C)n1-c1ccccc1
InChIInChI=1S/C22H20F3NO5/c1-14-11-17(15(2)26(14)16-7-4-3-5-8-16)18(27)13-31-20(28)12-21(29,22(23,24)25)19-9-6-10-30-19/h3-11,29H,12-13H2,1-2H3
InChIKeyVBZJYNTTXBOARQ-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.25
Rot. Bonds7

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate (PubChem CID 42941957) has the molecular formula C22H20F3NO5 and a molecular weight of 435.40 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate
PubChem CID42941957
Molecular FormulaC22H20F3NO5
Molecular Weight435.40 g/mol
Exact Mass435.13
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate
SMILESCc1cc(C(=O)COC(=O)CC(O)(c2ccco2)C(F)(F)F)c(C)n1-c1ccccc1
InChIInChI=1S/C22H20F3NO5/c1-14-11-17(15(2)26(14)16-7-4-3-5-8-16)18(27)13-31-20(28)12-21(29,22(23,24)25)19-9-6-10-30-19/h3-11,29H,12-13H2,1-2H3
InChIKeyVBZJYNTTXBOARQ-UHFFFAOYSA-N
XLogP4.25
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate 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-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
CID 42930682
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 40567889
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2398661
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 40683266
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 55379069
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18204185
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 2111884
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628132
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 4802652
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 18280280
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2503577

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate (CID 42941957) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate is Cc1cc(C(=O)COC(=O)CC(O)(c2ccco2)C(F)(F)F)c(C)n1-c1ccccc1.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate?
The InChIKey is VBZJYNTTXBOARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO5/c1-14-11-17(15(2)26(14)16-7-4-3-5-8-16)18(27)13-31-20(28)12-21(29,22(23,24)25)19-9-6-10-30-19/h3-11,29H,12-13H2,1-2H3.
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate has a molecular weight of 435.40 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate is sourced from PubChem (CID 42941957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).