[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate

C17H16F3NO3 — CID 4828917

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H16F3NO3/c1-11-8-14(12(2)21(11)10-17(18,19)20)15(22)9-24-16(23)13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3
InChIKeyXGZFUAKFLUCKFH-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.71
Rot. Bonds5

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate (PubChem CID 4828917) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate
PubChem CID4828917
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H16F3NO3/c1-11-8-14(12(2)21(11)10-17(18,19)20)15(22)9-24-16(23)13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3
InChIKeyXGZFUAKFLUCKFH-UHFFFAOYSA-N
XLogP3.71
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate 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

2,5-Dimethyl-1-(4-ethoxycarbonylphenyl)pyrrole
CID 702059
Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
[2-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2626966
[2-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 2103651
dimethyl 1-(4-fluorobenzyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 3727856
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 4018594
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate
CID 8934006
[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate
CID 9454677
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16288911
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate (CID 4828917) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate is Cc1cc(C(=O)COC(=O)c2ccccc2)c(C)n1CC(F)(F)F.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate?
The InChIKey is XGZFUAKFLUCKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-11-8-14(12(2)21(11)10-17(18,19)20)15(22)9-24-16(23)13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate has a molecular weight of 339.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate is sourced from PubChem (CID 4828917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).