4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

C20H27BrF3N3O4 — CID 146057504

IUPAC4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26BrN3O2.C2HF3O2/c1-2-3-11-22(18(24)15-4-6-16(19)7-5-15)12-8-17(23)21-13-9-20-10-14-21;3-2(4,5)1(6)7/h4-7,20H,2-3,8-14H2,1H3;(H,6,7)
InChIKeyZNLLJQKFBSIMQQ-UHFFFAOYSA-N
MW510.35 g/mol
LogP3.15
Rot. Bonds7

About 4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146057504) has the molecular formula C20H27BrF3N3O4 and a molecular weight of 510.35 g/mol. Its IUPAC name is 4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146057504
Molecular FormulaC20H27BrF3N3O4
Molecular Weight510.35 g/mol
Exact Mass509.11
IUPAC Name4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26BrN3O2.C2HF3O2/c1-2-3-11-22(18(24)15-4-6-16(19)7-5-15)12-8-17(23)21-13-9-20-10-14-21;3-2(4,5)1(6)7/h4-7,20H,2-3,8-14H2,1H3;(H,6,7)
InChIKeyZNLLJQKFBSIMQQ-UHFFFAOYSA-N
XLogP3.15
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid
CID 146071297
4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146057453
4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146057244
4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779713
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057484
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057558
3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid
CID 146058421
4-bromo-N-(2-methoxyethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779430
4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058398
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-piperidin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057582
4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779515
4-butoxy-N-[(3-chlorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057598

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (CID 146057504) is 4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is CCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZNLLJQKFBSIMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O2.C2HF3O2/c1-2-3-11-22(18(24)15-4-6-16(19)7-5-15)12-8-17(23)21-13-9-20-10-14-21;3-2(4,5)1(6)7/h4-7,20H,2-3,8-14H2,1H3;(H,6,7).
What are the key properties of 4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 510.35 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).