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

C20H24Cl2F3N3O — CID 119952649

IUPAC3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.NC(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C20H22F3N3O.2ClH/c21-20(22,23)16-7-4-8-17(13-16)25-9-11-26(12-10-25)19(27)14-18(24)15-5-2-1-3-6-15;;/h1-8,13,18H,9-12,14,24H2;2*1H
InChIKeyJNUSVMUKROHRRO-UHFFFAOYSA-N
MW450.33 g/mol
LogP4.29
Rot. Bonds4

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

3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119952649) has the molecular formula C20H24Cl2F3N3O and a molecular weight of 450.33 g/mol. Its IUPAC name is 3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID119952649
Molecular FormulaC20H24Cl2F3N3O
Molecular Weight450.33 g/mol
Exact Mass449.12
IUPAC Name3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.NC(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C20H22F3N3O.2ClH/c21-20(22,23)16-7-4-8-17(13-16)25-9-11-26(12-10-25)19(27)14-18(24)15-5-2-1-3-6-15;;/h1-8,13,18H,9-12,14,24H2;2*1H
InChIKeyJNUSVMUKROHRRO-UHFFFAOYSA-N
XLogP4.29
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
[2-oxo-1-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] carbamate
CID 175584788
2,2,2-trifluoroethyl N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 78905464
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
CID 118427533
[3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
CID 47017346
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 55330868
3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 42803962
(1-aminocyclopentyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828301

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride (CID 119952649) is 3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride is Cl.Cl.NC(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1.
What is the InChIKey of 3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is JNUSVMUKROHRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O.2ClH/c21-20(22,23)16-7-4-8-17(13-16)25-9-11-26(12-10-25)19(27)14-18(24)15-5-2-1-3-6-15;;/h1-8,13,18H,9-12,14,24H2;2*1H.
What are the key properties of 3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride?
3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 450.33 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119952649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).