3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione

C18H17F3N4O3 — CID 177105871

IUPAC3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(CNC2CC(=O)N(C)C2=O)nn1
InChIInChI=1S/C18H17F3N4O3/c1-9-5-10(18(19,20)21)6-14(26)16(9)12-4-3-11(23-24-12)8-22-13-7-15(27)25(2)17(13)28/h3-6,13,22,26H,7-8H2,1-2H3
InChIKeyJEQREINXNLJUDQ-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.02
Rot. Bonds4

About 3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione

3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione (PubChem CID 177105871) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione
PubChem CID177105871
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(CNC2CC(=O)N(C)C2=O)nn1
InChIInChI=1S/C18H17F3N4O3/c1-9-5-10(18(19,20)21)6-14(26)16(9)12-4-3-11(23-24-12)8-22-13-7-15(27)25(2)17(13)28/h3-6,13,22,26H,7-8H2,1-2H3
InChIKeyJEQREINXNLJUDQ-UHFFFAOYSA-N
XLogP2.02
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

CID 155284547
CID 155284547
CID 155284871
CID 155284871
CID 66644426
CID 66644426
CID 155284549
CID 155284549
CID 155284645
CID 155284645
CID 155284825
CID 155284825
CID 155284832
CID 155284832
CID 162188864
CID 162188864
CID 164838544
CID 164838544
CID 167643302
CID 167643302
CID 172320645
CID 172320645
CID 176144125
CID 176144125

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione (CID 177105871) is 3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(CNC2CC(=O)N(C)C2=O)nn1.
What is the InChIKey of 3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione?
The InChIKey is JEQREINXNLJUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-9-5-10(18(19,20)21)6-14(26)16(9)12-4-3-11(23-24-12)8-22-13-7-15(27)25(2)17(13)28/h3-6,13,22,26H,7-8H2,1-2H3.
What are the key properties of 3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione?
3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione has a molecular weight of 394.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 177105871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).