3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one

C21H20ClFN2O4 — CID 55716469

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C21H20ClFN2O4/c22-15-3-4-17(23)16(12-15)21(27)25-9-7-24(8-10-25)20(26)6-2-14-1-5-18-19(11-14)29-13-28-18/h1,3-5,11-12H,2,6-10,13H2
InChIKeyLXMVMIRKHMQAKW-UHFFFAOYSA-N
MW418.85 g/mol
LogP3.12
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 55716469) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one
PubChem CID55716469
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C21H20ClFN2O4/c22-15-3-4-17(23)16(12-15)21(27)25-9-7-24(8-10-25)20(26)6-2-14-1-5-18-19(11-14)29-13-28-18/h1,3-5,11-12H,2,6-10,13H2
InChIKeyLXMVMIRKHMQAKW-UHFFFAOYSA-N
XLogP3.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 55716352
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108536946
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
3-(1,3-benzodioxol-5-yl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 46462047
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 43063805
3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 46464755
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 55716574
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylpropan-1-one
CID 139029147
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one (CID 55716469) is 3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is LXMVMIRKHMQAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c22-15-3-4-17(23)16(12-15)21(27)25-9-7-24(8-10-25)20(26)6-2-14-1-5-18-19(11-14)29-13-28-18/h1,3-5,11-12H,2,6-10,13H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 418.85 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55716469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).