1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione

C19H26FN3O3 — CID 120994324

IUPAC1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC(N3CCNCC3)C2)cc1F
InChIInChI=1S/C19H26FN3O3/c1-26-18-4-2-14(12-16(18)20)17(24)3-5-19(25)23-9-6-15(13-23)22-10-7-21-8-11-22/h2,4,12,15,21H,3,5-11,13H2,1H3
InChIKeyHAAREIPDJGYNRR-UHFFFAOYSA-N
MW363.43 g/mol
LogP1.30
Rot. Bonds6

About 1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione

1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione (PubChem CID 120994324) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione
PubChem CID120994324
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC(N3CCNCC3)C2)cc1F
InChIInChI=1S/C19H26FN3O3/c1-26-18-4-2-14(12-16(18)20)17(24)3-5-19(25)23-9-6-15(13-23)22-10-7-21-8-11-22/h2,4,12,15,21H,3,5-11,13H2,1H3
InChIKeyHAAREIPDJGYNRR-UHFFFAOYSA-N
XLogP1.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119635965
1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456270
1-(3-aminopiperidin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119378228
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 120996197
1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 167781428
4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-pyrrolidin-3-ylbutanamide
CID 119450584
2-(2-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997580
1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione
CID 20799060
2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997520
(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118
2-(2-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120996651
2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689256

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione (CID 120994324) is 1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)N2CCC(N3CCNCC3)C2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione?
The InChIKey is HAAREIPDJGYNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-26-18-4-2-14(12-16(18)20)17(24)3-5-19(25)23-9-6-15(13-23)22-10-7-21-8-11-22/h2,4,12,15,21H,3,5-11,13H2,1H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione?
1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione has a molecular weight of 363.43 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 120994324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).