(6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione

C18H21F6N3O2 — CID 16745907

IUPAC(6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione
SMILESNCCCC[C@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H21F6N3O2/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)4-6-27-14(3-1-2-5-25)10-26-15(28)16(27)29/h7-9,14H,1-6,10,25H2,(H,26,28)/t14-/m0/s1
InChIKeyOMFOJOXOQKPENC-AWEZNQCLSA-N
MW425.37 g/mol
LogP2.72
Rot. Bonds7

About (6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione

(6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione (PubChem CID 16745907) has the molecular formula C18H21F6N3O2 and a molecular weight of 425.37 g/mol. Its IUPAC name is (6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione
PubChem CID16745907
Molecular FormulaC18H21F6N3O2
Molecular Weight425.37 g/mol
Exact Mass425.15
IUPAC Name(6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione
SMILESNCCCC[C@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H21F6N3O2/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)4-6-27-14(3-1-2-5-25)10-26-15(28)16(27)29/h7-9,14H,1-6,10,25H2,(H,26,28)/t14-/m0/s1
InChIKeyOMFOJOXOQKPENC-AWEZNQCLSA-N
XLogP2.72
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione?
The IUPAC name of (6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione (CID 16745907) is (6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione.
What is the SMILES notation for (6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione?
The canonical SMILES for (6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione is NCCCC[C@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione?
The InChIKey is OMFOJOXOQKPENC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21F6N3O2/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)4-6-27-14(3-1-2-5-25)10-26-15(28)16(27)29/h7-9,14H,1-6,10,25H2,(H,26,28)/t14-/m0/s1.
What are the key properties of (6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione?
(6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione has a molecular weight of 425.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione is sourced from PubChem (CID 16745907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).