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

C22H22FN3O5 — CID 166004980

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)c3ccccc3F)CC1)OCO2
InChIInChI=1S/C22H22FN3O5/c1-14(27)16-10-19-20(31-13-30-19)11-18(16)24-21(28)12-25-6-8-26(9-7-25)22(29)15-4-2-3-5-17(15)23/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,28)
InChIKeyWRHAUIIQMBUPEN-UHFFFAOYSA-N
MW427.43 g/mol
LogP2.15
Rot. Bonds5

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

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide (PubChem CID 166004980) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
PubChem CID166004980
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)c3ccccc3F)CC1)OCO2
InChIInChI=1S/C22H22FN3O5/c1-14(27)16-10-19-20(31-13-30-19)11-18(16)24-21(28)12-25-6-8-26(9-7-25)22(29)15-4-2-3-5-17(15)23/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,28)
InChIKeyWRHAUIIQMBUPEN-UHFFFAOYSA-N
XLogP2.15
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9223352
2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 15999180
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide
CID 148712456
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]acetamide
CID 35229072
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]acetamide
CID 166004955
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725718
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(5-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]acetamide
CID 166004952
2-[4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30739132
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 2196705
2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 24659758
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
CID 24674491
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(3-phenylpropanoyl)piperidin-1-yl]acetamide
CID 167605837

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide (CID 166004980) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide is CC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)c3ccccc3F)CC1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide?
The InChIKey is WRHAUIIQMBUPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c1-14(27)16-10-19-20(31-13-30-19)11-18(16)24-21(28)12-25-6-8-26(9-7-25)22(29)15-4-2-3-5-17(15)23/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,28).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide has a molecular weight of 427.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 166004980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).