2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride

C18H26Cl2F3N3O2 — CID 120796843

IUPAC2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.NC(C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C1CCOCC1
InChIInChI=1S/C18H24F3N3O2.2ClH/c19-18(20,21)14-2-1-3-15(12-14)23-6-8-24(9-7-23)17(25)16(22)13-4-10-26-11-5-13;;/h1-3,12-13,16H,4-11,22H2;2*1H
InChIKeyINLAOXLZIQXUTM-UHFFFAOYSA-N
MW444.33 g/mol
LogP2.95
Rot. Bonds3

About 2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride

2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 120796843) has the molecular formula C18H26Cl2F3N3O2 and a molecular weight of 444.33 g/mol. Its IUPAC name is 2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride
PubChem CID120796843
Molecular FormulaC18H26Cl2F3N3O2
Molecular Weight444.33 g/mol
Exact Mass443.14
IUPAC Name2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.NC(C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C1CCOCC1
InChIInChI=1S/C18H24F3N3O2.2ClH/c19-18(20,21)14-2-1-3-15(12-14)23-6-8-24(9-7-23)17(25)16(22)13-4-10-26-11-5-13;;/h1-3,12-13,16H,4-11,22H2;2*1H
InChIKeyINLAOXLZIQXUTM-UHFFFAOYSA-N
XLogP2.95
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120796792
(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
CID 118427533
2-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120786234
2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120801423
[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 129171652
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120799779
3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119952649
[(2S)-3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]urea
CID 51968388
2-amino-2-(oxan-4-yl)-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 120799696
[2-oxo-1-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] carbamate
CID 175584788
2-amino-2-(oxan-4-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide;dihydrochloride
CID 120798427

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride (CID 120796843) is 2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride is Cl.Cl.NC(C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C1CCOCC1.
What is the InChIKey of 2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is INLAOXLZIQXUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2.2ClH/c19-18(20,21)14-2-1-3-15(12-14)23-6-8-24(9-7-23)17(25)16(22)13-4-10-26-11-5-13;;/h1-3,12-13,16H,4-11,22H2;2*1H.
What are the key properties of 2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride?
2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 444.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 120796843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).