(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one

C12H22F3N3O — CID 61259797

IUPAC(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O/c1-9(2)7-10(16)11(19)18-5-3-17(4-6-18)8-12(13,14)15/h9-10H,3-8,16H2,1-2H3/t10-/m0/s1
InChIKeyQWJMYTMONVIFNB-JTQLQIEISA-N
MW281.32 g/mol
LogP1.07
Rot. Bonds4

About (2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one

(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one (PubChem CID 61259797) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
PubChem CID61259797
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O/c1-9(2)7-10(16)11(19)18-5-3-17(4-6-18)8-12(13,14)15/h9-10H,3-8,16H2,1-2H3/t10-/m0/s1
InChIKeyQWJMYTMONVIFNB-JTQLQIEISA-N
XLogP1.07
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522
(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119838358
2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 81088519
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502681
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850
2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 81088625
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502825
(2S)-2-amino-4-methyl-1-piperidin-1-ylpentan-1-one
CID 22690990
2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 107471862
2-[4-(2-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetamide
CID 54873478
4-[(2S)-2-amino-4-methylpentanoyl]piperazine-1-sulfonamide
CID 61157441
[(2S)-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]carbamic acid
CID 174209880

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of (2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one (CID 61259797) is (2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for (2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one is CC(C)C[C@H](N)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
The InChIKey is QWJMYTMONVIFNB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22F3N3O/c1-9(2)7-10(16)11(19)18-5-3-17(4-6-18)8-12(13,14)15/h9-10H,3-8,16H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one has a molecular weight of 281.32 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 61259797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).