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

C19H25BrF3N3O4 — CID 146057244

IUPAC4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(CCC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24BrN3O2.C2HF3O2/c1-13(2)21(17(23)14-3-5-15(18)6-4-14)10-7-16(22)20-11-8-19-9-12-20;3-2(4,5)1(6)7/h3-6,13,19H,7-12H2,1-2H3;(H,6,7)
InChIKeyXZOOTKLEXHDTBW-UHFFFAOYSA-N
MW496.32 g/mol
LogP2.75
Rot. Bonds5

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

4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146057244) has the molecular formula C19H25BrF3N3O4 and a molecular weight of 496.32 g/mol. Its IUPAC name is 4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146057244
Molecular FormulaC19H25BrF3N3O4
Molecular Weight496.32 g/mol
Exact Mass495.10
IUPAC Name4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(CCC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24BrN3O2.C2HF3O2/c1-13(2)21(17(23)14-3-5-15(18)6-4-14)10-7-16(22)20-11-8-19-9-12-20;3-2(4,5)1(6)7/h3-6,13,19H,7-12H2,1-2H3;(H,6,7)
InChIKeyXZOOTKLEXHDTBW-UHFFFAOYSA-N
XLogP2.75
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146057244) is 4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is CC(C)N(CCC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is XZOOTKLEXHDTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O2.C2HF3O2/c1-13(2)21(17(23)14-3-5-15(18)6-4-14)10-7-16(22)20-11-8-19-9-12-20;3-2(4,5)1(6)7/h3-6,13,19H,7-12H2,1-2H3;(H,6,7).
What are the key properties of 4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 496.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).