2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

C18H27ClF3N3O2 — CID 120812892

IUPAC2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCC(C)Oc1cccc(CC(=O)NCC(N2CCNCC2)C(F)(F)F)c1.Cl
InChIInChI=1S/C18H26F3N3O2.ClH/c1-13(2)26-15-5-3-4-14(10-15)11-17(25)23-12-16(18(19,20)21)24-8-6-22-7-9-24;/h3-5,10,13,16,22H,6-9,11-12H2,1-2H3,(H,23,25);1H
InChIKeyBUWQFKGQQQEUAV-UHFFFAOYSA-N
MW409.88 g/mol
LogP2.39
Rot. Bonds7

About 2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 120812892) has the molecular formula C18H27ClF3N3O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID120812892
Molecular FormulaC18H27ClF3N3O2
Molecular Weight409.88 g/mol
Exact Mass409.17
IUPAC Name2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCC(C)Oc1cccc(CC(=O)NCC(N2CCNCC2)C(F)(F)F)c1.Cl
InChIInChI=1S/C18H26F3N3O2.ClH/c1-13(2)26-15-5-3-4-14(10-15)11-17(25)23-12-16(18(19,20)21)24-8-6-22-7-9-24;/h3-5,10,13,16,22H,6-9,11-12H2,1-2H3,(H,23,25);1H
InChIKeyBUWQFKGQQQEUAV-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810976
2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813457
2-(5,6,7,8-tetrahydronaphthalen-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120812609
2-(4-acetylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812420
3-(methoxymethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812584
2-(3-chlorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120813833
3-(2-methylpropoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812115
2-(4-chlorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811781
2-phenylmethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120811246
2-(3-chlorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811277
3-phenoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811762
1-piperazin-1-yl-2-(3-propan-2-yloxyphenyl)ethanone
CID 119400816

Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 120812892) is 2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is CC(C)Oc1cccc(CC(=O)NCC(N2CCNCC2)C(F)(F)F)c1.Cl.
What is the InChIKey of 2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is BUWQFKGQQQEUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2.ClH/c1-13(2)26-15-5-3-4-14(10-15)11-17(25)23-12-16(18(19,20)21)24-8-6-22-7-9-24;/h3-5,10,13,16,22H,6-9,11-12H2,1-2H3,(H,23,25);1H.
What are the key properties of 2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 409.88 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 120812892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).