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

C22H29F3N4O4 — CID 146071297

IUPAC4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(C#N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.C2HF3O2/c1-2-3-4-12-24(13-9-19(25)23-14-10-22-11-15-23)20(26)18-7-5-17(16-21)6-8-18;3-2(4,5)1(6)7/h5-8,22H,2-4,9-15H2,1H3;(H,6,7)
InChIKeyBVHHYDKMLWDRHU-UHFFFAOYSA-N
MW470.49 g/mol
LogP2.65
Rot. Bonds8

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

4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146071297) has the molecular formula C22H29F3N4O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146071297
Molecular FormulaC22H29F3N4O4
Molecular Weight470.49 g/mol
Exact Mass470.21
IUPAC Name4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(C#N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.C2HF3O2/c1-2-3-4-12-24(13-9-19(25)23-14-10-22-11-15-23)20(26)18-7-5-17(16-21)6-8-18;3-2(4,5)1(6)7/h5-8,22H,2-4,9-15H2,1H3;(H,6,7)
InChIKeyBVHHYDKMLWDRHU-UHFFFAOYSA-N
XLogP2.65
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146057453
4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057504
4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146071301
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-(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-butoxy-N-[(3-chlorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057598
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-piperidin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057582
4-butoxy-N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779310
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

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid (CID 146071297) is 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid is CCCCCN(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-pentylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BVHHYDKMLWDRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.C2HF3O2/c1-2-3-4-12-24(13-9-19(25)23-14-10-22-11-15-23)20(26)18-7-5-17(16-21)6-8-18;3-2(4,5)1(6)7/h5-8,22H,2-4,9-15H2,1H3;(H,6,7).
What are the key properties of 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid?
4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 470.49 g/mol, XLogP of 2.65, 8 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-pentylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146071297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).