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

C13H11ClF3N3O2 — CID 87263557

IUPAC1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(NCc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C13H11ClF3N3O2/c1-6-7(2)12(22)20(11(6)21)18-5-8-3-4-9(10(14)19-8)13(15,16)17/h3-4,18H,5H2,1-2H3
InChIKeyHQEVBMMZKMQNSO-UHFFFAOYSA-N
MW333.70 g/mol
LogP2.46
Rot. Bonds3

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

1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 87263557) has the molecular formula C13H11ClF3N3O2 and a molecular weight of 333.70 g/mol. Its IUPAC name is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrole-2,5-dione
PubChem CID87263557
Molecular FormulaC13H11ClF3N3O2
Molecular Weight333.70 g/mol
Exact Mass333.05
IUPAC Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(NCc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C13H11ClF3N3O2/c1-6-7(2)12(22)20(11(6)21)18-5-8-3-4-9(10(14)19-8)13(15,16)17/h3-4,18H,5H2,1-2H3
InChIKeyHQEVBMMZKMQNSO-UHFFFAOYSA-N
XLogP2.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 52.46
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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Related Compounds

1-[[6-Chloro-2-phenyl-3-(trifluoromethyl)pyridin-4-yl]amino]-3,4-dimethylpyrrole-2,5-dione
CID 25103373
1-[[6-Bromo-5-(trifluoromethyl)pyridin-2-yl]methylamino]-3,4-dimethylpyrrole-2,5-dione
CID 87263523
1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-(methoxymethyl)-4-methylpyrrolidine-2,5-dione
CID 87263608
1-[[6-Chloro-5-(trifluoromethyl)pyridin-2-yl]methylamino]-3-(methoxymethyl)-4-methylpyrrole-2,5-dione
CID 87263609
1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrolidine-2,5-dione
CID 87263622
N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine
CID 141418966
4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218732
N'-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylacetohydrazide
CID 171822834
N'-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylpropanehydrazide
CID 171823269
N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]acetamide
CID 169466578
N-[4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide
CID 170489799
2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
CID 63271123

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrole-2,5-dione (CID 87263557) is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrole-2,5-dione is CC1=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]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is HQEVBMMZKMQNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O2/c1-6-7(2)12(22)20(11(6)21)18-5-8-3-4-9(10(14)19-8)13(15,16)17/h3-4,18H,5H2,1-2H3.
What are the key properties of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrole-2,5-dione?
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 333.70 g/mol, XLogP of 2.46, 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-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 87263557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).