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

C12H9ClF3N3O2 — CID 177168163

IUPAC1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(N(C)c2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C12H9ClF3N3O2/c1-6-5-9(20)19(11(6)21)18(2)8-4-3-7(10(13)17-8)12(14,15)16/h3-5H,1-2H3
InChIKeyXTJOIEDZXBXUIG-UHFFFAOYSA-N
MW319.67 g/mol
LogP2.42
Rot. Bonds2

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

1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione (PubChem CID 177168163) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione
PubChem CID177168163
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(N(C)c2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C12H9ClF3N3O2/c1-6-5-9(20)19(11(6)21)18(2)8-4-3-7(10(13)17-8)12(14,15)16/h3-5H,1-2H3
InChIKeyXTJOIEDZXBXUIG-UHFFFAOYSA-N
XLogP2.42
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 52.42
H-Bond Donors ≤ 50
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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Related Compounds

1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethyl-1H-pyrrole-2,5-dione
CID 25104471
N-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetamide
CID 25104692
1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 58230264
3-Methyl-1-[[6-(methylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
CID 177167959
1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
CID 177167973
1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylpyrrole-2,5-dione
CID 177167985
1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyclopropylpyrrole-2,5-dione
CID 177167987
1-[[6-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2H-pyrrol-5-one
CID 177167991
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2H-pyrrol-5-one
CID 177167992
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2H-pyrrol-5-one
CID 177168003
1-[[6-(3,3-Difluoroazetidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione
CID 177168064
N'-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enehydrazide
CID 177168077

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione (CID 177168163) is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(N(C)c2ccc(C(F)(F)F)c(Cl)n2)C1=O.
What is the InChIKey of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione?
The InChIKey is XTJOIEDZXBXUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c1-6-5-9(20)19(11(6)21)18(2)8-4-3-7(10(13)17-8)12(14,15)16/h3-5H,1-2H3.
What are the key properties of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione?
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione has a molecular weight of 319.67 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 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-methylpyrrole-2,5-dione is sourced from PubChem (CID 177168163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).