4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

C31H31F4N3O2 — CID 177327629

About 4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (PubChem CID 177327629) has the molecular formula C31H31F4N3O2 and a molecular weight of 553.60 g/mol. Its IUPAC name is 4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

Molecular Properties

• Compound Name: 4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
• PubChem CID: 177327629
• Molecular Formula: C31H31F4N3O2
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.24
• IUPAC Name: 4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
• SMILES: COc1nn(Cc2ncccc2C(F)(F)F)c(=O)c(C2CCCCC2)c1-c1ccccc1.Cc1cccc(F)c1
• InChI: InChI=1S/C24H24F3N3O2.C7H7F/c1-32-22-20(16-9-4-2-5-10-16)21(17-11-6-3-7-12-17)23(31)30(29-22)15-19-18(24(25,26)27)13-8-14-28-19;1-6-3-2-4-7(8)5-6/h2,4-5,8-10,13-14,17H,3,6-7,11-12,15H2,1H3;2-5H,1H3
• InChIKey: KADVDCGVSXACKU-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The IUPAC name of 4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (CID 177327629) is 4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

What is the SMILES notation for 4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The canonical SMILES for 4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is COc1nn(Cc2ncccc2C(F)(F)F)c(=O)c(C2CCCCC2)c1-c1ccccc1.Cc1cccc(F)c1.

What is the InChIKey of 4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The InChIKey is KADVDCGVSXACKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2.C7H7F/c1-32-22-20(16-9-4-2-5-10-16)21(17-11-6-3-7-12-17)23(31)30(29-22)15-19-18(24(25,26)27)13-8-14-28-19;1-6-3-2-4-7(8)5-6/h2,4-5,8-10,13-14,17H,3,6-7,11-12,15H2,1H3;2-5H,1H3.

What are the key properties of 4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene has a molecular weight of 553.60 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is sourced from PubChem (CID 177327629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).