2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C25H34F2N4O3S — CID 70934085

About 2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 70934085) has the molecular formula C25H34F2N4O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 70934085
• Molecular Formula: C25H34F2N4O3S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.23
• IUPAC Name: 2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: CNc1cc(C)c(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(=C(F)F)CC2)NC3=O)c(C)c1
• InChI: InChI=1S/C25H34F2N4O3S/c1-16-14-20(28-3)15-17(2)21(16)8-13-35(33,34)31-11-9-25(10-12-31)24(32)29-23(30-25)19-6-4-18(5-7-19)22(26)27/h14-15,19,28H,4-13H2,1-3H3,(H,29,30,32)
• InChIKey: HIQUXNZHOGPQIJ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 70934085) is 2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CNc1cc(C)c(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(=C(F)F)CC2)NC3=O)c(C)c1.

What is the InChIKey of 2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is HIQUXNZHOGPQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O3S/c1-16-14-20(28-3)15-17(2)21(16)8-13-35(33,34)31-11-9-25(10-12-31)24(32)29-23(30-25)19-6-4-18(5-7-19)22(26)27/h14-15,19,28H,4-13H2,1-3H3,(H,29,30,32).

What are the key properties of 2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 508.64 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 70934085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).