1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione

C13H13ClF3N3O2 — CID 87263622

IUPAC1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(NCc2ccc(C(F)(F)F)c(Cl)n2)C(=O)C1C
InChIInChI=1S/C13H13ClF3N3O2/c1-6-7(2)12(22)20(11(6)21)18-5-8-3-4-9(10(14)19-8)13(15,16)17/h3-4,6-7,18H,5H2,1-2H3
InChIKeyVCSQMNFVSWTJOF-UHFFFAOYSA-N
MW335.71 g/mol
LogP2.40
Rot. Bonds3

About 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione

1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 87263622) has the molecular formula C13H13ClF3N3O2 and a molecular weight of 335.71 g/mol. Its IUPAC name is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID87263622
Molecular FormulaC13H13ClF3N3O2
Molecular Weight335.71 g/mol
Exact Mass335.06
IUPAC Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(NCc2ccc(C(F)(F)F)c(Cl)n2)C(=O)C1C
InChIInChI=1S/C13H13ClF3N3O2/c1-6-7(2)12(22)20(11(6)21)18-5-8-3-4-9(10(14)19-8)13(15,16)17/h3-4,6-7,18H,5H2,1-2H3
InChIKeyVCSQMNFVSWTJOF-UHFFFAOYSA-N
XLogP2.40
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione (CID 87263622) is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione is CC1C(=O)N(NCc2ccc(C(F)(F)F)c(Cl)n2)C(=O)C1C.
What is the InChIKey of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is VCSQMNFVSWTJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O2/c1-6-7(2)12(22)20(11(6)21)18-5-8-3-4-9(10(14)19-8)13(15,16)17/h3-4,6-7,18H,5H2,1-2H3.
What are the key properties of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione?
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 335.71 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 87263622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).