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

C16H24Cl2F3N3O — CID 119899884

IUPAC2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCC(N1CCN(C(=O)C(N)Cc2ccccc2)CC1)C(F)(F)F.Cl.Cl
InChIInChI=1S/C16H22F3N3O.2ClH/c1-12(16(17,18)19)21-7-9-22(10-8-21)15(23)14(20)11-13-5-3-2-4-6-13;;/h2-6,12,14H,7-11,20H2,1H3;2*1H
InChIKeyUASOIRLGHQGLEL-UHFFFAOYSA-N
MW402.29 g/mol
LogP2.49
Rot. Bonds4

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

2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119899884) has the molecular formula C16H24Cl2F3N3O and a molecular weight of 402.29 g/mol. Its IUPAC name is 2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID119899884
Molecular FormulaC16H24Cl2F3N3O
Molecular Weight402.29 g/mol
Exact Mass401.12
IUPAC Name2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCC(N1CCN(C(=O)C(N)Cc2ccccc2)CC1)C(F)(F)F.Cl.Cl
InChIInChI=1S/C16H22F3N3O.2ClH/c1-12(16(17,18)19)21-7-9-22(10-8-21)15(23)14(20)11-13-5-3-2-4-6-13;;/h2-6,12,14H,7-11,20H2,1H3;2*1H
InChIKeyUASOIRLGHQGLEL-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119899894
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119831562
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-phenylpropan-1-one
CID 61430391
2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 69184928
(2R)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 78984555
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
4-(2-amino-3-phenylpropanoyl)piperazine-1-sulfonamide;hydrochloride
CID 119277565
2-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]-N-cyclopropylpropanamide
CID 119839037
2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119877503
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
(2R)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
CID 78984747

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride (CID 119899884) is 2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride is CC(N1CCN(C(=O)C(N)Cc2ccccc2)CC1)C(F)(F)F.Cl.Cl.
What is the InChIKey of 2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is UASOIRLGHQGLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O.2ClH/c1-12(16(17,18)19)21-7-9-22(10-8-21)15(23)14(20)11-13-5-3-2-4-6-13;;/h2-6,12,14H,7-11,20H2,1H3;2*1H.
What are the key properties of 2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 402.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119899884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).