5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one

C27H29F4N3O4 — CID 146743009

About 5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one

5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one (PubChem CID 146743009) has the molecular formula C27H29F4N3O4 and a molecular weight of 535.54 g/mol. Its IUPAC name is 5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one
• PubChem CID: 146743009
• Molecular Formula: C27H29F4N3O4
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.21
• IUPAC Name: 5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one
• SMILES: O=C1NCC(c2ccc(F)cc2OC2CCC2)C2(CCN(C(=O)Cc3ccccc3OC(F)(F)F)CC2)N1
• InChI: InChI=1S/C27H29F4N3O4/c28-18-8-9-20(23(15-18)37-19-5-3-6-19)21-16-32-25(36)33-26(21)10-12-34(13-11-26)24(35)14-17-4-1-2-7-22(17)38-27(29,30)31/h1-2,4,7-9,15,19,21H,3,5-6,10-14,16H2,(H2,32,33,36)
• InChIKey: RLLMEIIVOZXUOT-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one?

The IUPAC name of 5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one (CID 146743009) is 5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one.

What is the SMILES notation for 5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one?

The canonical SMILES for 5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one is O=C1NCC(c2ccc(F)cc2OC2CCC2)C2(CCN(C(=O)Cc3ccccc3OC(F)(F)F)CC2)N1.

What is the InChIKey of 5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one?

The InChIKey is RLLMEIIVOZXUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O4/c28-18-8-9-20(23(15-18)37-19-5-3-6-19)21-16-32-25(36)33-26(21)10-12-34(13-11-26)24(35)14-17-4-1-2-7-22(17)38-27(29,30)31/h1-2,4,7-9,15,19,21H,3,5-6,10-14,16H2,(H2,32,33,36).

What are the key properties of 5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one?

5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 535.54 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 146743009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).