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

C14H13ClF3N3O3 — CID 87263609

IUPAC1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-(methoxymethyl)-4-methylpyrrole-2,5-dione
SMILESCOCC1=C(C)C(=O)N(NCc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C14H13ClF3N3O3/c1-7-9(6-24-2)13(23)21(12(7)22)19-5-8-3-4-10(11(15)20-8)14(16,17)18/h3-4,19H,5-6H2,1-2H3
InChIKeyZEVUABRZOIAEMG-UHFFFAOYSA-N
MW363.72 g/mol
LogP2.09
Rot. Bonds5

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

1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-(methoxymethyl)-4-methylpyrrole-2,5-dione (PubChem CID 87263609) has the molecular formula C14H13ClF3N3O3 and a molecular weight of 363.72 g/mol. Its IUPAC name is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-(methoxymethyl)-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-(methoxymethyl)-4-methylpyrrole-2,5-dione
PubChem CID87263609
Molecular FormulaC14H13ClF3N3O3
Molecular Weight363.72 g/mol
Exact Mass363.06
IUPAC Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-(methoxymethyl)-4-methylpyrrole-2,5-dione
SMILESCOCC1=C(C)C(=O)N(NCc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C14H13ClF3N3O3/c1-7-9(6-24-2)13(23)21(12(7)22)19-5-8-3-4-10(11(15)20-8)14(16,17)18/h3-4,19H,5-6H2,1-2H3
InChIKeyZEVUABRZOIAEMG-UHFFFAOYSA-N
XLogP2.09
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(methoxymethyl)-4-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-(methoxymethyl)-4-methylpyrrole-2,5-dione (CID 87263609) is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-(methoxymethyl)-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-(methoxymethyl)-4-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-(methoxymethyl)-4-methylpyrrole-2,5-dione is COCC1=C(C)C(=O)N(NCc2ccc(C(F)(F)F)c(Cl)n2)C1=O.
What is the InChIKey of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-(methoxymethyl)-4-methylpyrrole-2,5-dione?
The InChIKey is ZEVUABRZOIAEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O3/c1-7-9(6-24-2)13(23)21(12(7)22)19-5-8-3-4-10(11(15)20-8)14(16,17)18/h3-4,19H,5-6H2,1-2H3.
What are the key properties of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-(methoxymethyl)-4-methylpyrrole-2,5-dione?
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-(methoxymethyl)-4-methylpyrrole-2,5-dione has a molecular weight of 363.72 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-(methoxymethyl)-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 87263609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).