1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one

C28H32FN3O3 — CID 110659512

IUPAC1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCc1cc(C(=O)CN2CCN(C(=O)CCCOc3ccccc3)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C28H32FN3O3/c1-21-19-26(22(2)32(21)24-12-10-23(29)11-13-24)27(33)20-30-14-16-31(17-15-30)28(34)9-6-18-35-25-7-4-3-5-8-25/h3-5,7-8,10-13,19H,6,9,14-18,20H2,1-2H3
InChIKeyOGOPJHFZPJDPLE-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.42
Rot. Bonds9

About 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one

1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one (PubChem CID 110659512) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one
PubChem CID110659512
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCc1cc(C(=O)CN2CCN(C(=O)CCCOc3ccccc3)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C28H32FN3O3/c1-21-19-26(22(2)32(21)24-12-10-23(29)11-13-24)27(33)20-30-14-16-31(17-15-30)28(34)9-6-18-35-25-7-4-3-5-8-25/h3-5,7-8,10-13,19H,6,9,14-18,20H2,1-2H3
InChIKeyOGOPJHFZPJDPLE-UHFFFAOYSA-N
XLogP4.42
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110659542
1-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110659419
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110659521
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659500
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 31994099
2-[4-(4-bromobenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659493
2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110659368
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110366673
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 31931671
4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 110659385
N-(3-fluorophenyl)-2-[4-(4-phenoxybutanoyl)piperazin-1-yl]acetamide
CID 9020203

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one (CID 110659512) is 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one is Cc1cc(C(=O)CN2CCN(C(=O)CCCOc3ccccc3)CC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is OGOPJHFZPJDPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-21-19-26(22(2)32(21)24-12-10-23(29)11-13-24)27(33)20-30-14-16-31(17-15-30)28(34)9-6-18-35-25-7-4-3-5-8-25/h3-5,7-8,10-13,19H,6,9,14-18,20H2,1-2H3.
What are the key properties of 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one?
1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 477.58 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 110659512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).