2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

C16H22F3N3O2 — CID 120813457

IUPAC2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESCc1cccc(OCC(=O)NCC(N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C16H22F3N3O2/c1-12-3-2-4-13(9-12)24-11-15(23)21-10-14(16(17,18)19)22-7-5-20-6-8-22/h2-4,9,14,20H,5-8,10-11H2,1H3,(H,21,23)
InChIKeyPTEIVTXHOWHNJU-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.33
Rot. Bonds6

About 2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (PubChem CID 120813457) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
PubChem CID120813457
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESCc1cccc(OCC(=O)NCC(N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C16H22F3N3O2/c1-12-3-2-4-13(9-12)24-11-15(23)21-10-14(16(17,18)19)22-7-5-20-6-8-22/h2-4,9,14,20H,5-8,10-11H2,1H3,(H,21,23)
InChIKeyPTEIVTXHOWHNJU-UHFFFAOYSA-N
XLogP1.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811277
2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813837
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-hydroxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813757
2-(4-propoxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812152
2-(2-ethoxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813841
2-(2-ethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813460
3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813724
2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812892
3-(2-methylpropoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812115
2-(3-chlorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120813833

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The IUPAC name of 2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (CID 120813457) is 2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is Cc1cccc(OCC(=O)NCC(N2CCNCC2)C(F)(F)F)c1.
What is the InChIKey of 2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The InChIKey is PTEIVTXHOWHNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-12-3-2-4-13(9-12)24-11-15(23)21-10-14(16(17,18)19)22-7-5-20-6-8-22/h2-4,9,14,20H,5-8,10-11H2,1H3,(H,21,23).
What are the key properties of 2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide has a molecular weight of 345.37 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is sourced from PubChem (CID 120813457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).