2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide

C20H22F2N3O3+ — CID 8749252

IUPAC2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(C(=O)N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C20H21F2N3O3/c1-28-18-7-2-14(12-17(18)22)20(27)25-10-8-24(9-11-25)13-19(26)23-16-5-3-15(21)4-6-16/h2-7,12H,8-11,13H2,1H3,(H,23,26)/p+1
InChIKeyBDLMDCRIKKVFTL-UHFFFAOYSA-O
MW390.41 g/mol
LogP0.95
Rot. Bonds5

About 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 8749252) has the molecular formula C20H22F2N3O3+ and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID8749252
Molecular FormulaC20H22F2N3O3+
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(C(=O)N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C20H21F2N3O3/c1-28-18-7-2-14(12-17(18)22)20(27)25-10-8-24(9-11-25)13-19(26)23-16-5-3-15(21)4-6-16/h2-7,12H,8-11,13H2,1H3,(H,23,26)/p+1
InChIKeyBDLMDCRIKKVFTL-UHFFFAOYSA-O
XLogP0.95
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021906
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 3703732
2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 9223309
N-(4-acetamidophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436183
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022112
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone
CID 4753848
N-(4-acetylphenyl)-2-(4-benzoylpiperazin-1-ium-1-yl)acetamide
CID 9223591
2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8787483
2-[4-(3,4-dichlorobenzoyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020364
2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9405097

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide (CID 8749252) is 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide is COc1ccc(C(=O)N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is BDLMDCRIKKVFTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21F2N3O3/c1-28-18-7-2-14(12-17(18)22)20(27)25-10-8-24(9-11-25)13-19(26)23-16-5-3-15(21)4-6-16/h2-7,12H,8-11,13H2,1H3,(H,23,26)/p+1.
What are the key properties of 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 390.41 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 8749252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).