9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one

C27H30F4N2O3 — CID 150593974

About 9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one

9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 150593974) has the molecular formula C27H30F4N2O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is 9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 150593974
• Molecular Formula: C27H30F4N2O3
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.22
• IUPAC Name: 9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: COC(C(=O)N1CCC2(CC1)CC(=O)NCC2c1ccc(F)cc1)(c1ccc(C)cc1C)C(F)(F)F
• InChI: InChI=1S/C27H30F4N2O3/c1-17-4-9-21(18(2)14-17)26(36-3,27(29,30)31)24(35)33-12-10-25(11-13-33)15-23(34)32-16-22(25)19-5-7-20(28)8-6-19/h4-9,14,22H,10-13,15-16H2,1-3H3,(H,32,34)
• InChIKey: IQLSJUSCUQXBJG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?

The IUPAC name of 9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one (CID 150593974) is 9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one.

What is the SMILES notation for 9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?

The canonical SMILES for 9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one is COC(C(=O)N1CCC2(CC1)CC(=O)NCC2c1ccc(F)cc1)(c1ccc(C)cc1C)C(F)(F)F.

What is the InChIKey of 9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?

The InChIKey is IQLSJUSCUQXBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N2O3/c1-17-4-9-21(18(2)14-17)26(36-3,27(29,30)31)24(35)33-12-10-25(11-13-33)15-23(34)32-16-22(25)19-5-7-20(28)8-6-19/h4-9,14,22H,10-13,15-16H2,1-3H3,(H,32,34).

What are the key properties of 9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?

9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 506.54 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(2,4-dimethylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 150593974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).