(3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione

C14H18Cl6N2O3 — CID 10504733

IUPAC(3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
SMILESC[C@@H](/C=C1\C(=O)N(C)[C@@H](C[C@H](CO)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl6N2O3/c1-7(13(15,16)17)4-9-11(24)22(3)10(12(25)21(9)2)5-8(6-23)14(18,19)20/h4,7-8,10,23H,5-6H2,1-3H3/b9-4+/t7-,8+,10-/m0/s1
InChIKeyGDHLAVHINSNNNB-JECZYSCISA-N
MW475.03 g/mol
LogP3.54
Rot. Bonds4

About (3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione

(3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione (PubChem CID 10504733) has the molecular formula C14H18Cl6N2O3 and a molecular weight of 475.03 g/mol. Its IUPAC name is (3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
PubChem CID10504733
Molecular FormulaC14H18Cl6N2O3
Molecular Weight475.03 g/mol
Exact Mass471.94
IUPAC Name(3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
SMILESC[C@@H](/C=C1\C(=O)N(C)[C@@H](C[C@H](CO)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl6N2O3/c1-7(13(15,16)17)4-9-11(24)22(3)10(12(25)21(9)2)5-8(6-23)14(18,19)20/h4,7-8,10,23H,5-6H2,1-3H3/b9-4+/t7-,8+,10-/m0/s1
InChIKeyGDHLAVHINSNNNB-JECZYSCISA-N
XLogP3.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.03
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
The IUPAC name of (3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione (CID 10504733) is (3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione.
What is the SMILES notation for (3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
The canonical SMILES for (3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione is C[C@@H](/C=C1\C(=O)N(C)[C@@H](C[C@H](CO)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl.
What is the InChIKey of (3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
The InChIKey is GDHLAVHINSNNNB-JECZYSCISA-N. The full InChI is InChI=1S/C14H18Cl6N2O3/c1-7(13(15,16)17)4-9-11(24)22(3)10(12(25)21(9)2)5-8(6-23)14(18,19)20/h4,7-8,10,23H,5-6H2,1-3H3/b9-4+/t7-,8+,10-/m0/s1.
What are the key properties of (3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
(3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione has a molecular weight of 475.03 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione is sourced from PubChem (CID 10504733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).