3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride

C16H24Cl2F3N3O — CID 119833272

IUPAC3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)CC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.Cl.Cl
InChIInChI=1S/C16H22F3N3O.2ClH/c1-12(20)9-15(23)22-7-5-21(6-8-22)11-13-3-2-4-14(10-13)16(17,18)19;;/h2-4,10,12H,5-9,11,20H2,1H3;2*1H
InChIKeyOPPDSTHXYAHNCE-UHFFFAOYSA-N
MW402.29 g/mol
LogP2.93
Rot. Bonds4

About 3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride

3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119833272) has the molecular formula C16H24Cl2F3N3O and a molecular weight of 402.29 g/mol. Its IUPAC name is 3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119833272
Molecular FormulaC16H24Cl2F3N3O
Molecular Weight402.29 g/mol
Exact Mass401.12
IUPAC Name3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)CC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.Cl.Cl
InChIInChI=1S/C16H22F3N3O.2ClH/c1-12(20)9-15(23)22-7-5-21(6-8-22)11-13-3-2-4-14(10-13)16(17,18)19;;/h2-4,10,12H,5-9,11,20H2,1H3;2*1H
InChIKeyOPPDSTHXYAHNCE-UHFFFAOYSA-N
XLogP2.93
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833273
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833280
3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one
CID 120872790
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833281
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
N-[(2R)-3-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]acetamide
CID 9021256
(E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 19329525
1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 86977859
[6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea
CID 9474424
5-bromo-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]furan-2-carboxamide
CID 24644287
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19527892

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride (CID 119833272) is 3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride is CC(N)CC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is OPPDSTHXYAHNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O.2ClH/c1-12(20)9-15(23)22-7-5-21(6-8-22)11-13-3-2-4-14(10-13)16(17,18)19;;/h2-4,10,12H,5-9,11,20H2,1H3;2*1H.
What are the key properties of 3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 402.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119833272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).