2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide

C21H23ClFN3O2 — CID 47005857

IUPAC2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
SMILESCC(=O)c1ccc(N2CCN(C(C)C(=O)Nc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C21H23ClFN3O2/c1-14(21(28)24-20-8-5-17(23)13-19(20)22)25-9-11-26(12-10-25)18-6-3-16(4-7-18)15(2)27/h3-8,13-14H,9-12H2,1-2H3,(H,24,28)
InChIKeyISIVYQGYNQUSET-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.83
Rot. Bonds5

About 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide

2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide (PubChem CID 47005857) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
PubChem CID47005857
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
SMILESCC(=O)c1ccc(N2CCN(C(C)C(=O)Nc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C21H23ClFN3O2/c1-14(21(28)24-20-8-5-17(23)13-19(20)22)25-9-11-26(12-10-25)18-6-3-16(4-7-18)15(2)27/h3-8,13-14H,9-12H2,1-2H3,(H,24,28)
InChIKeyISIVYQGYNQUSET-UHFFFAOYSA-N
XLogP3.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide (CID 47005857) is 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide is CC(=O)c1ccc(N2CCN(C(C)C(=O)Nc3ccc(F)cc3Cl)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?
The InChIKey is ISIVYQGYNQUSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-14(21(28)24-20-8-5-17(23)13-19(20)22)25-9-11-26(12-10-25)18-6-3-16(4-7-18)15(2)27/h3-8,13-14H,9-12H2,1-2H3,(H,24,28).
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide has a molecular weight of 403.89 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 47005857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).