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

C18H27ClF3N3O2 — CID 120813724

IUPAC3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCc1ccc(OCCC(=O)NCC(N2CCNCC2)C(F)(F)F)cc1C.Cl
InChIInChI=1S/C18H26F3N3O2.ClH/c1-13-3-4-15(11-14(13)2)26-10-5-17(25)23-12-16(18(19,20)21)24-8-6-22-7-9-24;/h3-4,11,16,22H,5-10,12H2,1-2H3,(H,23,25);1H
InChIKeyCQMPIKRTESBBPP-UHFFFAOYSA-N
MW409.88 g/mol
LogP2.45
Rot. Bonds7

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

3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (PubChem CID 120813724) has the molecular formula C18H27ClF3N3O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
PubChem CID120813724
Molecular FormulaC18H27ClF3N3O2
Molecular Weight409.88 g/mol
Exact Mass409.17
IUPAC Name3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCc1ccc(OCCC(=O)NCC(N2CCNCC2)C(F)(F)F)cc1C.Cl
InChIInChI=1S/C18H26F3N3O2.ClH/c1-13-3-4-15(11-14(13)2)26-10-5-17(25)23-12-16(18(19,20)21)24-8-6-22-7-9-24;/h3-4,11,16,22H,5-10,12H2,1-2H3,(H,23,25);1H
InChIKeyCQMPIKRTESBBPP-UHFFFAOYSA-N
XLogP2.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120812470
2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813457
2-(2,5-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120810955
2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813836
2-(4-methoxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811739
2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813837
2-(4-hydroxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813757
3-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39257182
3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120811686
2-(3-chlorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811277

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (CID 120813724) is 3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is Cc1ccc(OCCC(=O)NCC(N2CCNCC2)C(F)(F)F)cc1C.Cl.
What is the InChIKey of 3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The InChIKey is CQMPIKRTESBBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2.ClH/c1-13-3-4-15(11-14(13)2)26-10-5-17(25)23-12-16(18(19,20)21)24-8-6-22-7-9-24;/h3-4,11,16,22H,5-10,12H2,1-2H3,(H,23,25);1H.
What are the key properties of 3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride has a molecular weight of 409.88 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 120813724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).