4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide

C20H28F3N3O2 — CID 120813439

IUPAC4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide
SMILESCCCc1ccc(C(=O)CCC(=O)NCC(N2CCNCC2)C(F)(F)F)cc1
InChIInChI=1S/C20H28F3N3O2/c1-2-3-15-4-6-16(7-5-15)17(27)8-9-19(28)25-14-18(20(21,22)23)26-12-10-24-11-13-26/h4-7,18,24H,2-3,8-14H2,1H3,(H,25,28)
InChIKeyJUGXYRDWEOIZPS-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.55
Rot. Bonds9

About 4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide

4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide (PubChem CID 120813439) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide
PubChem CID120813439
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide
SMILESCCCc1ccc(C(=O)CCC(=O)NCC(N2CCNCC2)C(F)(F)F)cc1
InChIInChI=1S/C20H28F3N3O2/c1-2-3-15-4-6-16(7-5-15)17(27)8-9-19(28)25-14-18(20(21,22)23)26-12-10-24-11-13-26/h4-7,18,24H,2-3,8-14H2,1H3,(H,25,28)
InChIKeyJUGXYRDWEOIZPS-UHFFFAOYSA-N
XLogP2.55
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812420
4-propanoyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812332
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide
CID 120811269
3-(3,4-dichlorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120810770
2-(4-chlorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811781
4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 120812974
3-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813332
2-(4-propoxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812152
4-acetyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812517
3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120813821
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811336
3-(2-ethoxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813028

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide?
The IUPAC name of 4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide (CID 120813439) is 4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide.
What is the SMILES notation for 4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide?
The canonical SMILES for 4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide is CCCc1ccc(C(=O)CCC(=O)NCC(N2CCNCC2)C(F)(F)F)cc1.
What is the InChIKey of 4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide?
The InChIKey is JUGXYRDWEOIZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-2-3-15-4-6-16(7-5-15)17(27)8-9-19(28)25-14-18(20(21,22)23)26-12-10-24-11-13-26/h4-7,18,24H,2-3,8-14H2,1H3,(H,25,28).
What are the key properties of 4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide?
4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide has a molecular weight of 399.46 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide is sourced from PubChem (CID 120813439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).