4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride

C17H21ClF5N3O2 — CID 120812974

IUPAC4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride
SMILESCl.O=C(CCC(=O)c1ccc(F)cc1F)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C17H20F5N3O2.ClH/c18-11-1-2-12(13(19)9-11)14(26)3-4-16(27)24-10-15(17(20,21)22)25-7-5-23-6-8-25;/h1-2,9,15,23H,3-8,10H2,(H,24,27);1H
InChIKeyYNXBOCGKNIOMQN-UHFFFAOYSA-N
MW429.82 g/mol
LogP2.30
Rot. Bonds7

About 4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride

4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride (PubChem CID 120812974) has the molecular formula C17H21ClF5N3O2 and a molecular weight of 429.82 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride
PubChem CID120812974
Molecular FormulaC17H21ClF5N3O2
Molecular Weight429.82 g/mol
Exact Mass429.12
IUPAC Name4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride
SMILESCl.O=C(CCC(=O)c1ccc(F)cc1F)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C17H20F5N3O2.ClH/c18-11-1-2-12(13(19)9-11)14(26)3-4-16(27)24-10-15(17(20,21)22)25-7-5-23-6-8-25;/h1-2,9,15,23H,3-8,10H2,(H,24,27);1H
InChIKeyYNXBOCGKNIOMQN-UHFFFAOYSA-N
XLogP2.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride with MolForge

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Related Compounds

4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide
CID 120811269
3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120811686
2-(3-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810976
3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120812470
2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120810815
2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811198
4-oxo-4-(4-propylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide
CID 120813439
3-(3,4-dichlorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120810770
2-(6-fluoro-1-benzofuran-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811065
2-(2,5-difluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)cyclopropane-1-carboxamide;hydrochloride
CID 120811046
5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813796
3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 120811604

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride?
The IUPAC name of 4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride (CID 120812974) is 4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride.
What is the SMILES notation for 4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride?
The canonical SMILES for 4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride is Cl.O=C(CCC(=O)c1ccc(F)cc1F)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride?
The InChIKey is YNXBOCGKNIOMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F5N3O2.ClH/c18-11-1-2-12(13(19)9-11)14(26)3-4-16(27)24-10-15(17(20,21)22)25-7-5-23-6-8-25;/h1-2,9,15,23H,3-8,10H2,(H,24,27);1H.
What are the key properties of 4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride?
4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride has a molecular weight of 429.82 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride is sourced from PubChem (CID 120812974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).