3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

C16H22ClF4N3OS — CID 120811686

IUPAC3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCSc1ccc(F)cc1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C16H21F4N3OS.ClH/c17-12-1-3-13(4-2-12)25-10-5-15(24)22-11-14(16(18,19)20)23-8-6-21-7-9-23;/h1-4,14,21H,5-11H2,(H,22,24);1H
InChIKeyHDNQKWXKIRPBLE-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.68
Rot. Bonds7

About 3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (PubChem CID 120811686) has the molecular formula C16H22ClF4N3OS and a molecular weight of 415.88 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
PubChem CID120811686
Molecular FormulaC16H22ClF4N3OS
Molecular Weight415.88 g/mol
Exact Mass415.11
IUPAC Name3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCSc1ccc(F)cc1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C16H21F4N3OS.ClH/c17-12-1-3-13(4-2-12)25-10-5-15(24)22-11-14(16(18,19)20)23-8-6-21-7-9-23;/h1-4,14,21H,5-11H2,(H,22,24);1H
InChIKeyHDNQKWXKIRPBLE-UHFFFAOYSA-N
XLogP2.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120813821
4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 120812974
3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120812470
2-(3-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810976
2-(4-chlorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811781
3-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813332
3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813724
4-(difluoromethylsulfanyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812560
3-(3,4-dichlorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120810770
3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 120811604
3-(2-ethoxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813028
2-(4-acetylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812420

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (CID 120811686) is 3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is Cl.O=C(CCSc1ccc(F)cc1)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The InChIKey is HDNQKWXKIRPBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N3OS.ClH/c17-12-1-3-13(4-2-12)25-10-5-15(24)22-11-14(16(18,19)20)23-8-6-21-7-9-23;/h1-4,14,21H,5-11H2,(H,22,24);1H.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride has a molecular weight of 415.88 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 120811686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).