2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

C18H25ClF3N3O2 — CID 120813262

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(CC1OCCc2ccccc21)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C18H24F3N3O2.ClH/c19-18(20,21)16(24-8-6-22-7-9-24)12-23-17(25)11-15-14-4-2-1-3-13(14)5-10-26-15;/h1-4,15-16,22H,5-12H2,(H,23,25);1H
InChIKeyBXLWCLSYDSQINL-UHFFFAOYSA-N
MW407.86 g/mol
LogP2.06
Rot. Bonds5

About 2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 120813262) has the molecular formula C18H25ClF3N3O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID120813262
Molecular FormulaC18H25ClF3N3O2
Molecular Weight407.86 g/mol
Exact Mass407.16
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(CC1OCCc2ccccc21)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C18H24F3N3O2.ClH/c19-18(20,21)16(24-8-6-22-7-9-24)12-23-17(25)11-15-14-4-2-1-3-13(14)5-10-26-15;/h1-4,15-16,22H,5-12H2,(H,23,25);1H
InChIKeyBXLWCLSYDSQINL-UHFFFAOYSA-N
XLogP2.06
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120826800
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]acetamide
CID 71850746
2-cyclopentyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813092
2-(4-methylcyclohexyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812952
N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride
CID 119621136
2-(3,4-dihydro-1H-isochromen-1-yl)-N-piperidin-3-ylacetamide
CID 119428540
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)furan-2-carboxamide;hydrochloride
CID 120811758
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 111386147
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide
CID 95784485
2-(5,6,7,8-tetrahydronaphthalen-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120812609
N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119621137
2-(3,4-dihydro-1H-isochromen-1-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119537513

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 120813262) is 2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is Cl.O=C(CC1OCCc2ccccc21)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is BXLWCLSYDSQINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2.ClH/c19-18(20,21)16(24-8-6-22-7-9-24)12-23-17(25)11-15-14-4-2-1-3-13(14)5-10-26-15;/h1-4,15-16,22H,5-12H2,(H,23,25);1H.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 407.86 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 120813262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).