ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate

C26H26FN3O4 — CID 30773676

IUPACethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCN(c3ccccc3F)CC2)c1-c1ccccc1
InChIInChI=1S/C26H26FN3O4/c1-3-34-26(33)21-17(2)28-23(22(21)18-9-5-4-6-10-18)24(31)25(32)30-15-13-29(14-16-30)20-12-8-7-11-19(20)27/h4-12,28H,3,13-16H2,1-2H3
InChIKeyJCEKAZKQZYEOOT-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.84
Rot. Bonds6

About ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 30773676) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
PubChem CID30773676
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Nameethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCN(c3ccccc3F)CC2)c1-c1ccccc1
InChIInChI=1S/C26H26FN3O4/c1-3-34-26(33)21-17(2)28-23(22(21)18-9-5-4-6-10-18)24(31)25(32)30-15-13-29(14-16-30)20-12-8-7-11-19(20)27/h4-12,28H,3,13-16H2,1-2H3
InChIKeyJCEKAZKQZYEOOT-UHFFFAOYSA-N
XLogP3.84
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616132
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616418
ethyl 5-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616300
ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616407
ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616525
ethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 3597509
ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616296
ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878977
1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17414454
ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938386
ethyl 5-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616195
ethyl 5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616636

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate (CID 30773676) is ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCN(c3ccccc3F)CC2)c1-c1ccccc1.
What is the InChIKey of ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is JCEKAZKQZYEOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-3-34-26(33)21-17(2)28-23(22(21)18-9-5-4-6-10-18)24(31)25(32)30-15-13-29(14-16-30)20-12-8-7-11-19(20)27/h4-12,28H,3,13-16H2,1-2H3.
What are the key properties of ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 30773676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).