(3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione

C13H16Cl6N2O2 — CID 162975612

IUPAC(3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
SMILESC[C@H](C[C@H]1NC(=O)/C(=C\[C@H](C)C(Cl)(Cl)Cl)N(C)C1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl6N2O2/c1-6(12(14,15)16)4-8-11(23)21(3)9(10(22)20-8)5-7(2)13(17,18)19/h5-8H,4H2,1-3H3,(H,20,22)/b9-5+/t6-,7+,8-/m1/s1
InChIKeySQXOACQRLIPUKW-GTXMIYDTSA-N
MW445.00 g/mol
LogP4.23
Rot. Bonds3

About (3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione

(3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione (PubChem CID 162975612) has the molecular formula C13H16Cl6N2O2 and a molecular weight of 445.00 g/mol. Its IUPAC name is (3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
PubChem CID162975612
Molecular FormulaC13H16Cl6N2O2
Molecular Weight445.00 g/mol
Exact Mass441.93
IUPAC Name(3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
SMILESC[C@H](C[C@H]1NC(=O)/C(=C\[C@H](C)C(Cl)(Cl)Cl)N(C)C1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl6N2O2/c1-6(12(14,15)16)4-8-11(23)21(3)9(10(22)20-8)5-7(2)13(17,18)19/h5-8H,4H2,1-3H3,(H,20,22)/b9-5+/t6-,7+,8-/m1/s1
InChIKeySQXOACQRLIPUKW-GTXMIYDTSA-N
XLogP4.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-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 (3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
The IUPAC name of (3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione (CID 162975612) is (3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione.
What is the SMILES notation for (3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
The canonical SMILES for (3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione is C[C@H](C[C@H]1NC(=O)/C(=C\[C@H](C)C(Cl)(Cl)Cl)N(C)C1=O)C(Cl)(Cl)Cl.
What is the InChIKey of (3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
The InChIKey is SQXOACQRLIPUKW-GTXMIYDTSA-N. The full InChI is InChI=1S/C13H16Cl6N2O2/c1-6(12(14,15)16)4-8-11(23)21(3)9(10(22)20-8)5-7(2)13(17,18)19/h5-8H,4H2,1-3H3,(H,20,22)/b9-5+/t6-,7+,8-/m1/s1.
What are the key properties of (3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
(3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione has a molecular weight of 445.00 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6E)-1-methyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione is sourced from PubChem (CID 162975612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).