2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C25H28Cl2FN3O — CID 142681950

About 2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 142681950) has the molecular formula C25H28Cl2FN3O and a molecular weight of 476.42 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 142681950
• Molecular Formula: C25H28Cl2FN3O
• Molecular Weight: 476.42 g/mol
• Exact Mass: 475.16
• IUPAC Name: 2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C1NC(C2CCCCC2c2cc(Cl)cc(Cl)c2)N(c2ccc(F)cc2)C12CCNCC2
• InChI: InChI=1S/C25H28Cl2FN3O/c26-17-13-16(14-18(27)15-17)21-3-1-2-4-22(21)23-30-24(32)25(9-11-29-12-10-25)31(23)20-7-5-19(28)6-8-20/h5-8,13-15,21-23,29H,1-4,9-12H2,(H,30,32)
• InChIKey: QQLDMUMCUQOQGK-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.42
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 142681950) is 2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NC(C2CCCCC2c2cc(Cl)cc(Cl)c2)N(c2ccc(F)cc2)C12CCNCC2.

What is the InChIKey of 2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is QQLDMUMCUQOQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O/c26-17-13-16(14-18(27)15-17)21-3-1-2-4-22(21)23-30-24(32)25(9-11-29-12-10-25)31(23)20-7-5-19(28)6-8-20/h5-8,13-15,21-23,29H,1-4,9-12H2,(H,30,32).

What are the key properties of 2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?

2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 476.42 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dichlorophenyl)cyclohexyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 142681950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).