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

C21H18F6N2O2 — CID 53299339

IUPAC(6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione
SMILESO=C1NC[C@H](Cc2ccccc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H18F6N2O2/c22-20(23,24)15-8-14(9-16(11-15)21(25,26)27)6-7-29-17(12-28-18(30)19(29)31)10-13-4-2-1-3-5-13/h1-5,8-9,11,17H,6-7,10,12H2,(H,28,30)/t17-/m0/s1
InChIKeyPFMQWVOJIJPVSH-KRWDZBQOSA-N
MW444.38 g/mol
LogP3.84
Rot. Bonds5

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

(6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione (PubChem CID 53299339) has the molecular formula C21H18F6N2O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione
PubChem CID53299339
Molecular FormulaC21H18F6N2O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC Name(6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione
SMILESO=C1NC[C@H](Cc2ccccc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H18F6N2O2/c22-20(23,24)15-8-14(9-16(11-15)21(25,26)27)6-7-29-17(12-28-18(30)19(29)31)10-13-4-2-1-3-5-13/h1-5,8-9,11,17H,6-7,10,12H2,(H,28,30)/t17-/m0/s1
InChIKeyPFMQWVOJIJPVSH-KRWDZBQOSA-N
XLogP3.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione?
The IUPAC name of (6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione (CID 53299339) is (6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione.
What is the SMILES notation for (6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione?
The canonical SMILES for (6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione is O=C1NC[C@H](Cc2ccccc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione?
The InChIKey is PFMQWVOJIJPVSH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18F6N2O2/c22-20(23,24)15-8-14(9-16(11-15)21(25,26)27)6-7-29-17(12-28-18(30)19(29)31)10-13-4-2-1-3-5-13/h1-5,8-9,11,17H,6-7,10,12H2,(H,28,30)/t17-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione?
(6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione has a molecular weight of 444.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione is sourced from PubChem (CID 53299339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).