4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride

C18H25ClF3N3O — CID 120995820

IUPAC4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
SMILESCl.O=C(CC(c1ccccc1)C(F)(F)F)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H24F3N3O.ClH/c19-18(20,21)16(14-4-2-1-3-5-14)12-17(25)24-9-6-15(13-24)23-10-7-22-8-11-23;/h1-5,15-16,22H,6-13H2;1H
InChIKeyQOIVODSRFYYSBF-UHFFFAOYSA-N
MW391.87 g/mol
LogP2.65
Rot. Bonds4

About 4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride

4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride (PubChem CID 120995820) has the molecular formula C18H25ClF3N3O and a molecular weight of 391.87 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
PubChem CID120995820
Molecular FormulaC18H25ClF3N3O
Molecular Weight391.87 g/mol
Exact Mass391.16
IUPAC Name4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
SMILESCl.O=C(CC(c1ccccc1)C(F)(F)F)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H24F3N3O.ClH/c19-18(20,21)16(14-4-2-1-3-5-14)12-17(25)24-9-6-15(13-24)23-10-7-22-8-11-23;/h1-5,15-16,22H,6-13H2;1H
InChIKeyQOIVODSRFYYSBF-UHFFFAOYSA-N
XLogP2.65
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one
CID 166215010
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 120997643
1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119411236
3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995440
4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119540328
3-methyl-2-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995506
4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one
CID 120994951
2-(2-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120996651
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 120996972
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 120996743
1-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]pyridin-2-one
CID 120994925

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride (CID 120995820) is 4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride is Cl.O=C(CC(c1ccccc1)C(F)(F)F)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride?
The InChIKey is QOIVODSRFYYSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O.ClH/c19-18(20,21)16(14-4-2-1-3-5-14)12-17(25)24-9-6-15(13-24)23-10-7-22-8-11-23;/h1-5,15-16,22H,6-13H2;1H.
What are the key properties of 4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride?
4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride has a molecular weight of 391.87 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 120995820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).