[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone

C22H22FN3O3 — CID 33017158

IUPAC[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccoc3)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3/c1-15-13-20(16(2)26(15)19-5-3-18(23)4-6-19)22(28)25-10-8-24(9-11-25)21(27)17-7-12-29-14-17/h3-7,12-14H,8-11H2,1-2H3
InChIKeyXOJZTERFONSUCX-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.42
Rot. Bonds3

About [4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone

[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone (PubChem CID 33017158) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone
PubChem CID33017158
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccoc3)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3/c1-15-13-20(16(2)26(15)19-5-3-18(23)4-6-19)22(28)25-10-8-24(9-11-25)21(27)17-7-12-29-14-17/h3-7,12-14H,8-11H2,1-2H3
InChIKeyXOJZTERFONSUCX-UHFFFAOYSA-N
XLogP3.42
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119417104
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659500
N-[1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]benzamide
CID 18268324
2-[4-(4-bromobenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659493
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119633332
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 120820413
(3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 46127616
[2-(aminomethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119468484
[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(furan-3-yl)methanone
CID 32532621
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110659521
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 42791698

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone?
The IUPAC name of [4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone (CID 33017158) is [4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone?
The canonical SMILES for [4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone is Cc1cc(C(=O)N2CCN(C(=O)c3ccoc3)CC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone?
The InChIKey is XOJZTERFONSUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-15-13-20(16(2)26(15)19-5-3-18(23)4-6-19)22(28)25-10-8-24(9-11-25)21(27)17-7-12-29-14-17/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of [4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone?
[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone has a molecular weight of 395.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 33017158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).