(2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid

C14H24F3N3O4 — CID 134519823

IUPAC(2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)N1C[C@@H](C)N(C(C)=O)[C@@H](C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N3O2.C2HF3O2/c1-5-11(13)12(17)14-6-8(2)15(10(4)16)9(3)7-14;3-2(4,5)1(6)7/h8-9,11H,5-7,13H2,1-4H3;(H,6,7)/t8-,9+,11-;/m0./s1
InChIKeyKBWSBXCDNPWDOI-GSTSRXQZSA-N
MW355.36 g/mol
LogP0.82
Rot. Bonds2

About (2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid

(2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 134519823) has the molecular formula C14H24F3N3O4 and a molecular weight of 355.36 g/mol. Its IUPAC name is (2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid
PubChem CID134519823
Molecular FormulaC14H24F3N3O4
Molecular Weight355.36 g/mol
Exact Mass355.17
IUPAC Name(2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)N1C[C@@H](C)N(C(C)=O)[C@@H](C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N3O2.C2HF3O2/c1-5-11(13)12(17)14-6-8(2)15(10(4)16)9(3)7-14;3-2(4,5)1(6)7/h8-9,11H,5-7,13H2,1-4H3;(H,6,7)/t8-,9+,11-;/m0./s1
InChIKeyKBWSBXCDNPWDOI-GSTSRXQZSA-N
XLogP0.82
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid (CID 134519823) is (2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid is CC[C@H](N)C(=O)N1C[C@@H](C)N(C(C)=O)[C@@H](C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is KBWSBXCDNPWDOI-GSTSRXQZSA-N. The full InChI is InChI=1S/C12H23N3O2.C2HF3O2/c1-5-11(13)12(17)14-6-8(2)15(10(4)16)9(3)7-14;3-2(4,5)1(6)7/h8-9,11H,5-7,13H2,1-4H3;(H,6,7)/t8-,9+,11-;/m0./s1.
What are the key properties of (2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid?
(2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 355.36 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134519823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).