(2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride

C15H29ClF3N3O2 — CID 119752100

IUPAC(2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(CCCOCC(F)(F)F)CC1.Cl
InChIInChI=1S/C15H28F3N3O2.ClH/c1-14(2,3)12(19)13(22)21-8-6-20(7-9-21)5-4-10-23-11-15(16,17)18;/h12H,4-11,19H2,1-3H3;1H/t12-;/m1./s1
InChIKeyHQMVZYSCGPCQAB-UTONKHPSSA-N
MW375.86 g/mol
LogP1.89
Rot. Bonds6

About (2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride

(2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 119752100) has the molecular formula C15H29ClF3N3O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID119752100
Molecular FormulaC15H29ClF3N3O2
Molecular Weight375.86 g/mol
Exact Mass375.19
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(CCCOCC(F)(F)F)CC1.Cl
InChIInChI=1S/C15H28F3N3O2.ClH/c1-14(2,3)12(19)13(22)21-8-6-20(7-9-21)5-4-10-23-11-15(16,17)18;/h12H,4-11,19H2,1-3H3;1H/t12-;/m1./s1
InChIKeyHQMVZYSCGPCQAB-UTONKHPSSA-N
XLogP1.89
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 61164959
3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid
CID 61160075
(2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one
CID 119887954
(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119895096
[4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
CID 86846924
2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]acetic acid
CID 113353402
2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 103929106
(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one
CID 119895097
(5R)-5-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 95235512
(2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 113353381
2-pyrrolidin-2-yl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]ethanone
CID 119752121
2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine
CID 61491188

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride (CID 119752100) is (2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride is CC(C)(C)[C@H](N)C(=O)N1CCN(CCCOCC(F)(F)F)CC1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is HQMVZYSCGPCQAB-UTONKHPSSA-N. The full InChI is InChI=1S/C15H28F3N3O2.ClH/c1-14(2,3)12(19)13(22)21-8-6-20(7-9-21)5-4-10-23-11-15(16,17)18;/h12H,4-11,19H2,1-3H3;1H/t12-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride?
(2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 375.86 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119752100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).