3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C27H24F7N3O4S — CID 167198704

About 3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198704) has the molecular formula C27H24F7N3O4S and a molecular weight of 619.56 g/mol. Its IUPAC name is 3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198704
• Molecular Formula: C27H24F7N3O4S
• Molecular Weight: 619.56 g/mol
• Exact Mass: 619.14
• IUPAC Name: 3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: Cc1cc(C2(C(F)(F)F)CCC2)c(F)c(C)c1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C27H24F7N3O4S/c1-13-11-18(25(9-6-10-25)27(32,33)34)20(28)15(3)21(13)41-24-19(14(2)22(36-37-24)26(29,30)31)23(38)35-16-7-5-8-17(12-16)42(4,39)40/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,35,38)
• InChIKey: XAIVOQSRWBRCTN-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.56
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198704) is 3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

What is the SMILES notation for 3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1cc(C2(C(F)(F)F)CCC2)c(F)c(C)c1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1.

What is the InChIKey of 3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

The InChIKey is XAIVOQSRWBRCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F7N3O4S/c1-13-11-18(25(9-6-10-25)27(32,33)34)20(28)15(3)21(13)41-24-19(14(2)22(36-37-24)26(29,30)31)23(38)35-16-7-5-8-17(12-16)42(4,39)40/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,35,38).

What are the key properties of 3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 619.56 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).