4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane

C34H42F2N2O4S — CID 158158923

About 4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane

4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane (PubChem CID 158158923) has the molecular formula C34H42F2N2O4S and a molecular weight of 612.78 g/mol. Its IUPAC name is 4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane.

Molecular Properties

• Compound Name: 4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane
• PubChem CID: 158158923
• Molecular Formula: C34H42F2N2O4S
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.28
• IUPAC Name: 4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane
• SMILES: C.Cc1nc(C2CCCCC2)c(-c2ccc(OS(C)=O)c(F)c2)o1.Cc1nc(C2CCCCC2)c(-c2cccc(F)c2)o1
• InChI: InChI=1S/C17H20FNO3S.C16H18FNO.CH4/c1-11-19-16(12-6-4-3-5-7-12)17(21-11)13-8-9-15(14(18)10-13)22-23(2)20;1-11-18-15(12-6-3-2-4-7-12)16(19-11)13-8-5-9-14(17)10-13;/h8-10,12H,3-7H2,1-2H3;5,8-10,12H,2-4,6-7H2,1H3;1H4
• InChIKey: FWALGKJKVAVXFS-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 78.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane?

The IUPAC name of 4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane (CID 158158923) is 4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane.

What is the SMILES notation for 4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane?

The canonical SMILES for 4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane is C.Cc1nc(C2CCCCC2)c(-c2ccc(OS(C)=O)c(F)c2)o1.Cc1nc(C2CCCCC2)c(-c2cccc(F)c2)o1.

What is the InChIKey of 4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane?

The InChIKey is FWALGKJKVAVXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3S.C16H18FNO.CH4/c1-11-19-16(12-6-4-3-5-7-12)17(21-11)13-8-9-15(14(18)10-13)22-23(2)20;1-11-18-15(12-6-3-2-4-7-12)16(19-11)13-8-5-9-14(17)10-13;/h8-10,12H,3-7H2,1-2H3;5,8-10,12H,2-4,6-7H2,1H3;1H4.

What are the key properties of 4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane?

4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane has a molecular weight of 612.78 g/mol, XLogP of 9.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-5-(3-fluorophenyl)-2-methyl-1,3-oxazole;[4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorophenyl] methanesulfinate;methane is sourced from PubChem (CID 158158923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).