3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid

C20H27BrF3N3O4 — CID 146058421

IUPAC3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCCCN(CC(=O)N1CCNCC1)C(=O)c1cccc(Br)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26BrN3O2.C2HF3O2/c1-2-3-4-10-22(14-17(23)21-11-8-20-9-12-21)18(24)15-6-5-7-16(19)13-15;3-2(4,5)1(6)7/h5-7,13,20H,2-4,8-12,14H2,1H3;(H,6,7)
InChIKeyWINWVRSLDNZICE-UHFFFAOYSA-N
MW510.35 g/mol
LogP3.15
Rot. Bonds7

About 3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid

3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146058421) has the molecular formula C20H27BrF3N3O4 and a molecular weight of 510.35 g/mol. Its IUPAC name is 3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146058421
Molecular FormulaC20H27BrF3N3O4
Molecular Weight510.35 g/mol
Exact Mass509.11
IUPAC Name3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCCCN(CC(=O)N1CCNCC1)C(=O)c1cccc(Br)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26BrN3O2.C2HF3O2/c1-2-3-4-10-22(14-17(23)21-11-8-20-9-12-21)18(24)15-6-5-7-16(19)13-15;3-2(4,5)1(6)7/h5-7,13,20H,2-4,8-12,14H2,1H3;(H,6,7)
InChIKeyWINWVRSLDNZICE-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057504
N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058513
4-(dimethylamino)-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide
CID 20934235
3-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058449
3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 46333110
4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid
CID 146071297
4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058398
3-acetamido-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide
CID 50779389
3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058374
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779658
3-methoxy-N-(3-methoxypropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 46333040
4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146065491

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid (CID 146058421) is 3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid is CCCCCN(CC(=O)N1CCNCC1)C(=O)c1cccc(Br)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is WINWVRSLDNZICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O2.C2HF3O2/c1-2-3-4-10-22(14-17(23)21-11-8-20-9-12-21)18(24)15-6-5-7-16(19)13-15;3-2(4,5)1(6)7/h5-7,13,20H,2-4,8-12,14H2,1H3;(H,6,7).
What are the key properties of 3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid?
3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;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 3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).