2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide

C21H22FN3O5 — CID 166004891

IUPAC2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)CN1CCN(C(=O)c3cccc(F)c3)CC1)OCO2
InChIInChI=1S/C21H22FN3O5/c1-28-17-11-19-18(29-13-30-19)10-16(17)23-20(26)12-24-5-7-25(8-6-24)21(27)14-3-2-4-15(22)9-14/h2-4,9-11H,5-8,12-13H2,1H3,(H,23,26)
InChIKeyWGSYVIJOWVHSBC-UHFFFAOYSA-N
MW415.42 g/mol
LogP1.96
Rot. Bonds5

About 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide

2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide (PubChem CID 166004891) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
PubChem CID166004891
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)CN1CCN(C(=O)c3cccc(F)c3)CC1)OCO2
InChIInChI=1S/C21H22FN3O5/c1-28-17-11-19-18(29-13-30-19)10-16(17)23-20(26)12-24-5-7-25(8-6-24)21(27)14-3-2-4-15(22)9-14/h2-4,9-11H,5-8,12-13H2,1H3,(H,23,26)
InChIKeyWGSYVIJOWVHSBC-UHFFFAOYSA-N
XLogP1.96
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166004983
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166005006
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166005024
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]acetamide
CID 35229072
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide
CID 166004962
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]acetamide
CID 166004921
N-(2,5-difluorophenyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]acetamide
CID 35228132
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetamide
CID 147880604
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9223352
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide
CID 152934431
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[(2R)-5-oxooxolane-2-carbonyl]piperazin-1-yl]acetamide
CID 147307596
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 1126140

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide (CID 166004891) is 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide is COc1cc2c(cc1NC(=O)CN1CCN(C(=O)c3cccc(F)c3)CC1)OCO2.
What is the InChIKey of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is WGSYVIJOWVHSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-28-17-11-19-18(29-13-30-19)10-16(17)23-20(26)12-24-5-7-25(8-6-24)21(27)14-3-2-4-15(22)9-14/h2-4,9-11H,5-8,12-13H2,1H3,(H,23,26).
What are the key properties of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide?
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 415.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 166004891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).