2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

C16H23ClF3N3OS — CID 120813428

IUPAC2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCC(Sc1ccccc1)C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C16H22F3N3OS.ClH/c1-12(24-13-5-3-2-4-6-13)15(23)21-11-14(16(17,18)19)22-9-7-20-8-10-22;/h2-6,12,14,20H,7-11H2,1H3,(H,21,23);1H
InChIKeyBVRUEQPAKMZMGW-UHFFFAOYSA-N
MW397.89 g/mol
LogP2.54
Rot. Bonds6

About 2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (PubChem CID 120813428) has the molecular formula C16H23ClF3N3OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
PubChem CID120813428
Molecular FormulaC16H23ClF3N3OS
Molecular Weight397.89 g/mol
Exact Mass397.12
IUPAC Name2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCC(Sc1ccccc1)C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C16H22F3N3OS.ClH/c1-12(24-13-5-3-2-4-6-13)15(23)21-11-14(16(17,18)19)22-9-7-20-8-10-22;/h2-6,12,14,20H,7-11H2,1H3,(H,21,23);1H
InChIKeyBVRUEQPAKMZMGW-UHFFFAOYSA-N
XLogP2.54
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120811618
2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813410
4-(difluoromethylsulfanyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812560
2,2-difluoro-2-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811647
2-naphthalen-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120813563
2,2-dimethyl-3-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120811075
2-(3-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120811051
3-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813332
2-phenylmethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120811246
4-hydroxy-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide;hydrochloride
CID 120813824
2-(2-ethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813460
1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide
CID 120811321

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (CID 120813428) is 2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is CC(Sc1ccccc1)C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The InChIKey is BVRUEQPAKMZMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3OS.ClH/c1-12(24-13-5-3-2-4-6-13)15(23)21-11-14(16(17,18)19)22-9-7-20-8-10-22;/h2-6,12,14,20H,7-11H2,1H3,(H,21,23);1H.
What are the key properties of 2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride has a molecular weight of 397.89 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 120813428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).