N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide

C22H23ClFN3O4 — CID 37405381

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)Cc2ccc(F)cc2)CC1)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C22H23ClFN3O4/c23-17-12-19-20(31-10-9-30-19)13-18(17)25-21(28)14-26-5-7-27(8-6-26)22(29)11-15-1-3-16(24)4-2-15/h1-4,12-13H,5-11,14H2,(H,25,28)
InChIKeyCVXSNIGFWGZQLG-UHFFFAOYSA-N
MW447.89 g/mol
LogP2.58
Rot. Bonds5

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide (PubChem CID 37405381) has the molecular formula C22H23ClFN3O4 and a molecular weight of 447.89 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
PubChem CID37405381
Molecular FormulaC22H23ClFN3O4
Molecular Weight447.89 g/mol
Exact Mass447.14
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)Cc2ccc(F)cc2)CC1)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C22H23ClFN3O4/c23-17-12-19-20(31-10-9-30-19)13-18(17)25-21(28)14-26-5-7-27(8-6-26)22(29)11-15-1-3-16(24)4-2-15/h1-4,12-13H,5-11,14H2,(H,25,28)
InChIKeyCVXSNIGFWGZQLG-UHFFFAOYSA-N
XLogP2.58
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55649044
2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022043
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166005024
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37405379
N-(3-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 9020103
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 45361840
2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 24568587
N-carbamoyl-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37404315
N-(2-benzoylphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55682168
N-(2,6-diethylphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37404084
N-(2-chlorophenyl)-2-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]acetamide
CID 8749055
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 33020655

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide (CID 37405381) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide is O=C(CN1CCN(C(=O)Cc2ccc(F)cc2)CC1)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide?
The InChIKey is CVXSNIGFWGZQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O4/c23-17-12-19-20(31-10-9-30-19)13-18(17)25-21(28)14-26-5-7-27(8-6-26)22(29)11-15-1-3-16(24)4-2-15/h1-4,12-13H,5-11,14H2,(H,25,28).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide has a molecular weight of 447.89 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 37405381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).