N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide

C23H25BrFN3O3 — CID 112800619

IUPACN-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1)c1ccc(Br)cc1
InChIInChI=1S/C23H25BrFN3O3/c1-15(29)18-5-8-22(20(25)13-18)27-9-11-28(12-10-27)23(31)14-21(26-16(2)30)17-3-6-19(24)7-4-17/h3-8,13,21H,9-12,14H2,1-2H3,(H,26,30)
InChIKeyCNXUDFFBMMEKHG-UHFFFAOYSA-N
MW490.37 g/mol
LogP3.71
Rot. Bonds6

About N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide

N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide (PubChem CID 112800619) has the molecular formula C23H25BrFN3O3 and a molecular weight of 490.37 g/mol. Its IUPAC name is N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide
PubChem CID112800619
Molecular FormulaC23H25BrFN3O3
Molecular Weight490.37 g/mol
Exact Mass489.11
IUPAC NameN-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1)c1ccc(Br)cc1
InChIInChI=1S/C23H25BrFN3O3/c1-15(29)18-5-8-22(20(25)13-18)27-9-11-28(12-10-27)23(31)14-21(26-16(2)30)17-3-6-19(24)7-4-17/h3-8,13,21H,9-12,14H2,1-2H3,(H,26,30)
InChIKeyCNXUDFFBMMEKHG-UHFFFAOYSA-N
XLogP3.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide?
The IUPAC name of N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide (CID 112800619) is N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide is CC(=O)NC(CC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide?
The InChIKey is CNXUDFFBMMEKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFN3O3/c1-15(29)18-5-8-22(20(25)13-18)27-9-11-28(12-10-27)23(31)14-21(26-16(2)30)17-3-6-19(24)7-4-17/h3-8,13,21H,9-12,14H2,1-2H3,(H,26,30).
What are the key properties of N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide?
N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide has a molecular weight of 490.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide is sourced from PubChem (CID 112800619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).