1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione

C12H11ClF3N3O3 — CID 87263543

IUPAC1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C(=O)C1CO
InChIInChI=1S/C12H11ClF3N3O3/c1-5-6(4-20)11(22)19(10(5)21)18-8-3-2-7(9(13)17-8)12(14,15)16/h2-3,5-6,20H,4H2,1H3,(H,17,18)
InChIKeyPHIRQWBQWFLLEL-UHFFFAOYSA-N
MW337.69 g/mol
LogP1.69
Rot. Bonds3

About 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione

1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione (PubChem CID 87263543) has the molecular formula C12H11ClF3N3O3 and a molecular weight of 337.69 g/mol. Its IUPAC name is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione
PubChem CID87263543
Molecular FormulaC12H11ClF3N3O3
Molecular Weight337.69 g/mol
Exact Mass337.04
IUPAC Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C(=O)C1CO
InChIInChI=1S/C12H11ClF3N3O3/c1-5-6(4-20)11(22)19(10(5)21)18-8-3-2-7(9(13)17-8)12(14,15)16/h2-3,5-6,20H,4H2,1H3,(H,17,18)
InChIKeyPHIRQWBQWFLLEL-UHFFFAOYSA-N
XLogP1.69
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.69
LogP ≤ 51.69
H-Bond Donors ≤ 52
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]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione (CID 87263543) is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione is CC1C(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C(=O)C1CO.
What is the InChIKey of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione?
The InChIKey is PHIRQWBQWFLLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O3/c1-5-6(4-20)11(22)19(10(5)21)18-8-3-2-7(9(13)17-8)12(14,15)16/h2-3,5-6,20H,4H2,1H3,(H,17,18).
What are the key properties of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione?
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione has a molecular weight of 337.69 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(hydroxymethyl)-4-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 87263543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).