(3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione

C14H17Cl5N2O2 — CID 10598334

IUPAC(3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione
SMILESCC(/C=C1/C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)=C(Cl)Cl
InChIInChI=1S/C14H17Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h5,8,10H,6H2,1-4H3/b9-5-/t8-,10-/m0/s1
InChIKeyGSTRDEBFQFLBIV-FMDAWORTSA-N
MW422.57 g/mol
LogP4.27
Rot. Bonds3

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

(3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione (PubChem CID 10598334) has the molecular formula C14H17Cl5N2O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is (3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione
PubChem CID10598334
Molecular FormulaC14H17Cl5N2O2
Molecular Weight422.57 g/mol
Exact Mass419.97
IUPAC Name(3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione
SMILESCC(/C=C1/C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)=C(Cl)Cl
InChIInChI=1S/C14H17Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h5,8,10H,6H2,1-4H3/b9-5-/t8-,10-/m0/s1
InChIKeyGSTRDEBFQFLBIV-FMDAWORTSA-N
XLogP4.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.27
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 (3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione?
The IUPAC name of (3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione (CID 10598334) is (3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione?
The canonical SMILES for (3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione is CC(/C=C1/C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)=C(Cl)Cl.
What is the InChIKey of (3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione?
The InChIKey is GSTRDEBFQFLBIV-FMDAWORTSA-N. The full InChI is InChI=1S/C14H17Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h5,8,10H,6H2,1-4H3/b9-5-/t8-,10-/m0/s1.
What are the key properties of (3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione?
(3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione has a molecular weight of 422.57 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione is sourced from PubChem (CID 10598334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).