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

C22H30BrF3N4O5 — CID 146058398

IUPAC4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(CN(CCCN1CCOCC1)C(=O)c1ccc(Br)cc1)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29BrN4O3.C2HF3O2/c21-18-4-2-17(3-5-18)20(27)25(9-1-8-23-12-14-28-15-13-23)16-19(26)24-10-6-22-7-11-24;3-2(4,5)1(6)7/h2-5,22H,1,6-16H2;(H,6,7)
InChIKeyKEGRDYOYADKJCU-UHFFFAOYSA-N
MW567.40 g/mol
LogP1.68
Rot. Bonds7

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

4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146058398) has the molecular formula C22H30BrF3N4O5 and a molecular weight of 567.40 g/mol. Its IUPAC name is 4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146058398
Molecular FormulaC22H30BrF3N4O5
Molecular Weight567.40 g/mol
Exact Mass566.14
IUPAC Name4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(CN(CCCN1CCOCC1)C(=O)c1ccc(Br)cc1)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29BrN4O3.C2HF3O2/c21-18-4-2-17(3-5-18)20(27)25(9-1-8-23-12-14-28-15-13-23)16-19(26)24-10-6-22-7-11-24;3-2(4,5)1(6)7/h2-5,22H,1,6-16H2;(H,6,7)
InChIKeyKEGRDYOYADKJCU-UHFFFAOYSA-N
XLogP1.68
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethoxy-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 46332972
4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146065491
4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057504
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
N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058513
4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 46333078
3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057537
4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146057244
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-piperidin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057582
3,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057538
3-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058449

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid (CID 146058398) is 4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(CN(CCCN1CCOCC1)C(=O)c1ccc(Br)cc1)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KEGRDYOYADKJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN4O3.C2HF3O2/c21-18-4-2-17(3-5-18)20(27)25(9-1-8-23-12-14-28-15-13-23)16-19(26)24-10-6-22-7-11-24;3-2(4,5)1(6)7/h2-5,22H,1,6-16H2;(H,6,7).
What are the key properties of 4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid?
4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 567.40 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).