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

C14H21Cl5N2O2 — CID 143943105

IUPAC(3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
SMILESCC(C[C@H]1C(=O)N(C)[C@@H](CC(C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)Cl
InChIInChI=1S/C14H21Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h7-11H,5-6H2,1-4H3/t7?,8?,9-,10-/m0/s1
InChIKeyUTEKGWWXPYZXIW-QLEHZGMVSA-N
MW426.60 g/mol
LogP3.88
Rot. Bonds5

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

(3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione (PubChem CID 143943105) has the molecular formula C14H21Cl5N2O2 and a molecular weight of 426.60 g/mol. Its IUPAC name is (3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
PubChem CID143943105
Molecular FormulaC14H21Cl5N2O2
Molecular Weight426.60 g/mol
Exact Mass424.00
IUPAC Name(3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
SMILESCC(C[C@H]1C(=O)N(C)[C@@H](CC(C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)Cl
InChIInChI=1S/C14H21Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h7-11H,5-6H2,1-4H3/t7?,8?,9-,10-/m0/s1
InChIKeyUTEKGWWXPYZXIW-QLEHZGMVSA-N
XLogP3.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,6R)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2R)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione
CID 162936985
bis(3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione);1,4-dimethyl-3-(2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
CID 158548096
3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione
CID 73175243
3-(3,3-dichloro-2-methylpropylidene)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione
CID 75097039
(3S,6Z)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
CID 135840158
3-(3,3-dichloro-2-methylpropyl)-6-(3,3-dichloro-2-methylpropylidene)-1,4-dimethylpiperazine-2,5-dione
CID 73192482
(6Z)-3-[(2S)-3,3-dichloro-2-methylpropyl]-6-[(2S)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione
CID 45140277
(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
3-(2,3-dimethylbutyl)-1,4-dimethyl-6-(3-methylbutyl)piperazine-2,5-dione
CID 90902073
(3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2R)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione
CID 135574497
(3S,6E)-3-[(2S)-3-chloro-2-methylpropyl]-6-[(2S)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione
CID 10760689
(3S,6S,9S,12S,15S,18S,21R,24S)-4,10,16,22-tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,12,18,24-tetra(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 162892970

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione (CID 143943105) is (3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione is CC(C[C@H]1C(=O)N(C)[C@@H](CC(C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)Cl.
What is the InChIKey of (3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione?
The InChIKey is UTEKGWWXPYZXIW-QLEHZGMVSA-N. The full InChI is InChI=1S/C14H21Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h7-11H,5-6H2,1-4H3/t7?,8?,9-,10-/m0/s1.
What are the key properties of (3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione?
(3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione has a molecular weight of 426.60 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-(3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-(3,3,3-trichloro-2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 143943105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).