ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate

C25H26FN3O3 — CID 42665692

IUPACethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)n(-c3ccccc3F)c2C)CC1
InChIInChI=1S/C25H26FN3O3/c1-3-32-25(31)28-15-13-27(14-16-28)24(30)20-17-23(19-9-5-4-6-10-19)29(18(20)2)22-12-8-7-11-21(22)26/h4-12,17H,3,13-16H2,1-2H3
InChIKeyFLDMJFQBXVXGQJ-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.51
Rot. Bonds4

About ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate (PubChem CID 42665692) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
PubChem CID42665692
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Nameethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)n(-c3ccccc3F)c2C)CC1
InChIInChI=1S/C25H26FN3O3/c1-3-32-25(31)28-15-13-27(14-16-28)24(30)20-17-23(19-9-5-4-6-10-19)29(18(20)2)22-12-8-7-11-21(22)26/h4-12,17H,3,13-16H2,1-2H3
InChIKeyFLDMJFQBXVXGQJ-UHFFFAOYSA-N
XLogP4.51
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 24718477
1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 42785312
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone
CID 46126567
1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
CID 42791971
(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42785490
N-(4-ethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789139
cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42791959
2-chloro-1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 42789075
N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3987229
[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666461
[4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 42788981
N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789141

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate (CID 42665692) is ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)n(-c3ccccc3F)c2C)CC1.
What is the InChIKey of ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is FLDMJFQBXVXGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-3-32-25(31)28-15-13-27(14-16-28)24(30)20-17-23(19-9-5-4-6-10-19)29(18(20)2)22-12-8-7-11-21(22)26/h4-12,17H,3,13-16H2,1-2H3.
What are the key properties of ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42665692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).