6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide

C29H26F6N4O4 — CID 122362847

About 6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide

6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide (PubChem CID 122362847) has the molecular formula C29H26F6N4O4 and a molecular weight of 608.54 g/mol. Its IUPAC name is 6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide
• PubChem CID: 122362847
• Molecular Formula: C29H26F6N4O4
• Molecular Weight: 608.54 g/mol
• Exact Mass: 608.19
• IUPAC Name: 6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide
• SMILES: COc1ccc(C(=O)NC2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)nn1
• InChI: InChI=1S/C29H26F6N4O4/c1-17-4-6-18(7-5-17)21-16-27(29(33,34)35,19-8-10-20(11-9-19)43-15-3-14-28(30,31)32)37-26(41)24(21)36-25(40)22-12-13-23(42-2)39-38-22/h4-13H,3,14-16H2,1-2H3,(H,36,40)(H,37,41)
• InChIKey: VGNRZOMFMDBBJS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.54
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide?

The IUPAC name of 6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide (CID 122362847) is 6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide?

The canonical SMILES for 6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide is COc1ccc(C(=O)NC2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)nn1.

What is the InChIKey of 6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide?

The InChIKey is VGNRZOMFMDBBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O4/c1-17-4-6-18(7-5-17)21-16-27(29(33,34)35,19-8-10-20(11-9-19)43-15-3-14-28(30,31)32)37-26(41)24(21)36-25(40)22-12-13-23(42-2)39-38-22/h4-13H,3,14-16H2,1-2H3,(H,36,40)(H,37,41).

What are the key properties of 6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide?

6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide has a molecular weight of 608.54 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 122362847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).