4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid

C20H25F3N4O4 — CID 146057453

IUPAC4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(C#N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.C2HF3O2/c1-2-10-22(11-7-17(23)21-12-8-20-9-13-21)18(24)16-5-3-15(14-19)4-6-16;3-2(4,5)1(6)7/h3-6,20H,2,7-13H2,1H3;(H,6,7)
InChIKeyMODQVAUCIQDVIM-UHFFFAOYSA-N
MW442.44 g/mol
LogP1.87
Rot. Bonds6

About 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid

4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146057453) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146057453
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC Name4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(C#N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.C2HF3O2/c1-2-10-22(11-7-17(23)21-12-8-20-9-13-21)18(24)16-5-3-15(14-19)4-6-16;3-2(4,5)1(6)7/h3-6,20H,2,7-13H2,1H3;(H,6,7)
InChIKeyMODQVAUCIQDVIM-UHFFFAOYSA-N
XLogP1.87
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146071301
4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057504
4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146071292
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-piperidin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057582
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057484
4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058429
4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 22467982
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057558
3,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide
CID 50779630
4-butoxy-N-[(3-chlorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057598
4-cyano-N-cyclopentyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779382

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid (CID 146057453) is 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid is CCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(C#N)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is MODQVAUCIQDVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.C2HF3O2/c1-2-10-22(11-7-17(23)21-12-8-20-9-13-21)18(24)16-5-3-15(14-19)4-6-16;3-2(4,5)1(6)7/h3-6,20H,2,7-13H2,1H3;(H,6,7).
What are the key properties of 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid?
4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).