1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione

C21H19Cl2F3N4O2 — CID 24512308

IUPAC1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)cc1Cl
InChIInChI=1S/C21H19Cl2F3N4O2/c1-12-2-3-14(9-15(12)22)30-18(31)10-17(20(30)32)28-4-6-29(7-5-28)19-16(23)8-13(11-27-19)21(24,25)26/h2-3,8-9,11,17H,4-7,10H2,1H3
InChIKeyITKAYZGNGLEJGF-UHFFFAOYSA-N
MW487.31 g/mol
LogP4.17
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione

1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 24512308) has the molecular formula C21H19Cl2F3N4O2 and a molecular weight of 487.31 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID24512308
Molecular FormulaC21H19Cl2F3N4O2
Molecular Weight487.31 g/mol
Exact Mass486.08
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)cc1Cl
InChIInChI=1S/C21H19Cl2F3N4O2/c1-12-2-3-14(9-15(12)22)30-18(31)10-17(20(30)32)28-4-6-29(7-5-28)19-16(23)8-13(11-27-19)21(24,25)26/h2-3,8-9,11,17H,4-7,10H2,1H3
InChIKeyITKAYZGNGLEJGF-UHFFFAOYSA-N
XLogP4.17
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione (CID 24512308) is 1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is ITKAYZGNGLEJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O2/c1-12-2-3-14(9-15(12)22)30-18(31)10-17(20(30)32)28-4-6-29(7-5-28)19-16(23)8-13(11-27-19)21(24,25)26/h2-3,8-9,11,17H,4-7,10H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione?
1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 487.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 24512308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).