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

C16H21Cl2F4N3O2 — CID 120812470

IUPAC3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCOc1ccc(F)cc1Cl)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C16H20ClF4N3O2.ClH/c17-12-9-11(18)1-2-13(12)26-8-3-15(25)23-10-14(16(19,20)21)24-6-4-22-5-7-24;/h1-2,9,14,22H,3-8,10H2,(H,23,25);1H
InChIKeyVRAUPLGYVFMUEU-UHFFFAOYSA-N
MW434.26 g/mol
LogP2.62
Rot. Bonds7

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

3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (PubChem CID 120812470) has the molecular formula C16H21Cl2F4N3O2 and a molecular weight of 434.26 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
PubChem CID120812470
Molecular FormulaC16H21Cl2F4N3O2
Molecular Weight434.26 g/mol
Exact Mass433.09
IUPAC Name3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCOc1ccc(F)cc1Cl)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C16H20ClF4N3O2.ClH/c17-12-9-11(18)1-2-13(12)26-8-3-15(25)23-10-14(16(19,20)21)24-6-4-22-5-7-24;/h1-2,9,14,22H,3-8,10H2,(H,23,25);1H
InChIKeyVRAUPLGYVFMUEU-UHFFFAOYSA-N
XLogP2.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813724
3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120811686
4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 120812974
3-(3,4-dichlorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120810770
2-(3-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810976
3-(2-ethoxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813028
3-(2-chloro-4-fluorophenoxy)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide
CID 120892148
2-(4-chlorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811781
2-(3-chlorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811277
2-(2,5-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120810955
2-(2-ethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813460
3-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813332

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (CID 120812470) is 3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is Cl.O=C(CCOc1ccc(F)cc1Cl)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The InChIKey is VRAUPLGYVFMUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF4N3O2.ClH/c17-12-9-11(18)1-2-13(12)26-8-3-15(25)23-10-14(16(19,20)21)24-6-4-22-5-7-24;/h1-2,9,14,22H,3-8,10H2,(H,23,25);1H.
What are the key properties of 3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride has a molecular weight of 434.26 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 120812470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).