3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride

C17H26Cl2F3N3O — CID 119899894

IUPAC3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCC(C(=O)N1CCN(C(C)C(F)(F)F)CC1)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C17H24F3N3O.2ClH/c1-12(15(21)14-6-4-3-5-7-14)16(24)23-10-8-22(9-11-23)13(2)17(18,19)20;;/h3-7,12-13,15H,8-11,21H2,1-2H3;2*1H
InChIKeyOIEIURFMQRXRAZ-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.26
Rot. Bonds4

About 3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride

3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119899894) has the molecular formula C17H26Cl2F3N3O and a molecular weight of 416.32 g/mol. Its IUPAC name is 3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID119899894
Molecular FormulaC17H26Cl2F3N3O
Molecular Weight416.32 g/mol
Exact Mass415.14
IUPAC Name3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCC(C(=O)N1CCN(C(C)C(F)(F)F)CC1)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C17H24F3N3O.2ClH/c1-12(15(21)14-6-4-3-5-7-14)16(24)23-10-8-22(9-11-23)13(2)17(18,19)20;;/h3-7,12-13,15H,8-11,21H2,1-2H3;2*1H
InChIKeyOIEIURFMQRXRAZ-UHFFFAOYSA-N
XLogP3.26
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-methyl-1-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119898947
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119683428
2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119899884
(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
CID 99627539
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119683429
3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119827961
3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119710239
3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 119827962
4-(3-amino-2-methyl-3-phenylpropanoyl)-N-ethylpiperazine-1-carboxamide
CID 119695716
3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119673047
3-amino-2-methyl-3-phenyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one
CID 119876007
3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 80549933

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride (CID 119899894) is 3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride is CC(C(=O)N1CCN(C(C)C(F)(F)F)CC1)C(N)c1ccccc1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is OIEIURFMQRXRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O.2ClH/c1-12(15(21)14-6-4-3-5-7-14)16(24)23-10-8-22(9-11-23)13(2)17(18,19)20;;/h3-7,12-13,15H,8-11,21H2,1-2H3;2*1H.
What are the key properties of 3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 416.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119899894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).