(3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one

C13H15F3N2O — CID 71048552

IUPAC(3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one
SMILESC[C@H]1NC[C@H](C)N(Cc2cc(F)cc(F)c2F)C1=O
InChIInChI=1S/C13H15F3N2O/c1-7-5-17-8(2)13(19)18(7)6-9-3-10(14)4-11(15)12(9)16/h3-4,7-8,17H,5-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyMWVFLPKMXBYEEZ-JGVFFNPUSA-N
MW272.27 g/mol
LogP1.81
Rot. Bonds2

About (3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one

(3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one (PubChem CID 71048552) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is (3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one
PubChem CID71048552
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name(3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one
SMILESC[C@H]1NC[C@H](C)N(Cc2cc(F)cc(F)c2F)C1=O
InChIInChI=1S/C13H15F3N2O/c1-7-5-17-8(2)13(19)18(7)6-9-3-10(14)4-11(15)12(9)16/h3-4,7-8,17H,5-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyMWVFLPKMXBYEEZ-JGVFFNPUSA-N
XLogP1.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one?
The IUPAC name of (3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one (CID 71048552) is (3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one is C[C@H]1NC[C@H](C)N(Cc2cc(F)cc(F)c2F)C1=O.
What is the InChIKey of (3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one?
The InChIKey is MWVFLPKMXBYEEZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-7-5-17-8(2)13(19)18(7)6-9-3-10(14)4-11(15)12(9)16/h3-4,7-8,17H,5-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one?
(3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one has a molecular weight of 272.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one is sourced from PubChem (CID 71048552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).