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

C18H13ClF3N3O2 — CID 25103373

IUPAC1-[[6-chloro-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Nc2cc(Cl)nc(-c3ccccc3)c2C(F)(F)F)C1=O
InChIInChI=1S/C18H13ClF3N3O2/c1-9-10(2)17(27)25(16(9)26)24-12-8-13(19)23-15(14(12)18(20,21)22)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,23,24)
InChIKeyJZINCGASMVAGRG-UHFFFAOYSA-N
MW395.77 g/mol
LogP4.45
Rot. Bonds3

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

1-[[6-chloro-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 25103373) has the molecular formula C18H13ClF3N3O2 and a molecular weight of 395.77 g/mol. Its IUPAC name is 1-[[6-chloro-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-chloro-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-dione
PubChem CID25103373
Molecular FormulaC18H13ClF3N3O2
Molecular Weight395.77 g/mol
Exact Mass395.06
IUPAC Name1-[[6-chloro-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Nc2cc(Cl)nc(-c3ccccc3)c2C(F)(F)F)C1=O
InChIInChI=1S/C18H13ClF3N3O2/c1-9-10(2)17(27)25(16(9)26)24-12-8-13(19)23-15(14(12)18(20,21)22)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,23,24)
InChIKeyJZINCGASMVAGRG-UHFFFAOYSA-N
XLogP4.45
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 54.45
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-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-chloro-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-dione (CID 25103373) is 1-[[6-chloro-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-chloro-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-chloro-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(Nc2cc(Cl)nc(-c3ccccc3)c2C(F)(F)F)C1=O.
What is the InChIKey of 1-[[6-chloro-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is JZINCGASMVAGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2/c1-9-10(2)17(27)25(16(9)26)24-12-8-13(19)23-15(14(12)18(20,21)22)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,23,24).
What are the key properties of 1-[[6-chloro-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-dione?
1-[[6-chloro-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 395.77 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]amino]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 25103373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).