2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide

C20H29FN4O2 — CID 120995659

IUPAC2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C20H29FN4O2/c1-14(2)18(23-19(26)16-5-3-4-6-17(16)21)20(27)25-10-7-15(13-25)24-11-8-22-9-12-24/h3-6,14-15,18,22H,7-13H2,1-2H3,(H,23,26)
InChIKeyZZLVLMRCTAHLFP-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.09
Rot. Bonds5

About 2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide

2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide (PubChem CID 120995659) has the molecular formula C20H29FN4O2 and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide
PubChem CID120995659
Molecular FormulaC20H29FN4O2
Molecular Weight376.48 g/mol
Exact Mass376.23
IUPAC Name2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C20H29FN4O2/c1-14(2)18(23-19(26)16-5-3-4-6-17(16)21)20(27)25-10-7-15(13-25)24-11-8-22-9-12-24/h3-6,14-15,18,22H,7-13H2,1-2H3,(H,23,26)
InChIKeyZZLVLMRCTAHLFP-UHFFFAOYSA-N
XLogP1.09
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 119410326
2-fluoro-N-[3-methyl-1-oxo-1-(piperidin-4-ylamino)butan-2-yl]benzamide
CID 119386986
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]butan-2-yl]benzamide
CID 33309510
2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
CID 78511668
2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride
CID 120996022
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 119662392
2-fluoro-N-[3-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)butan-2-yl]benzamide
CID 119445980
(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996871
2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 119580013
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
CID 120746574
2-(2-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120996651

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide (CID 120995659) is 2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1F)C(=O)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide?
The InChIKey is ZZLVLMRCTAHLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O2/c1-14(2)18(23-19(26)16-5-3-4-6-17(16)21)20(27)25-10-7-15(13-25)24-11-8-22-9-12-24/h3-6,14-15,18,22H,7-13H2,1-2H3,(H,23,26).
What are the key properties of 2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide?
2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide has a molecular weight of 376.48 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide is sourced from PubChem (CID 120995659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).