(3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione

C14H19Cl5N2O2 — CID 10598428

IUPAC(3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
SMILESC[C@@H](C[C@H]1C(=O)N(C)/C(=C/[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)Cl
InChIInChI=1S/C14H19Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h6-9,11H,5H2,1-4H3/b10-6+/t7-,8-,9-/m0/s1
InChIKeyXYRSDRQEWZIHGT-HUTQZXEVSA-N
MW424.58 g/mol
LogP4.01
Rot. Bonds4

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

(3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione (PubChem CID 10598428) has the molecular formula C14H19Cl5N2O2 and a molecular weight of 424.58 g/mol. Its IUPAC name is (3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
PubChem CID10598428
Molecular FormulaC14H19Cl5N2O2
Molecular Weight424.58 g/mol
Exact Mass421.99
IUPAC Name(3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
SMILESC[C@@H](C[C@H]1C(=O)N(C)/C(=C/[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)Cl
InChIInChI=1S/C14H19Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h6-9,11H,5H2,1-4H3/b10-6+/t7-,8-,9-/m0/s1
InChIKeyXYRSDRQEWZIHGT-HUTQZXEVSA-N
XLogP4.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
The IUPAC name of (3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione (CID 10598428) is (3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione.
What is the SMILES notation for (3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
The canonical SMILES for (3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione is C[C@@H](C[C@H]1C(=O)N(C)/C(=C/[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)Cl.
What is the InChIKey of (3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
The InChIKey is XYRSDRQEWZIHGT-HUTQZXEVSA-N. The full InChI is InChI=1S/C14H19Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h6-9,11H,5H2,1-4H3/b10-6+/t7-,8-,9-/m0/s1.
What are the key properties of (3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione?
(3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione has a molecular weight of 424.58 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione is sourced from PubChem (CID 10598428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).