tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate

C26H32F5N3O4 — CID 164921553

About tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate

tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate (PubChem CID 164921553) has the molecular formula C26H32F5N3O4 and a molecular weight of 545.55 g/mol. Its IUPAC name is tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 164921553
• Molecular Formula: C26H32F5N3O4
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.23
• IUPAC Name: tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)C(=O)N(C1CCC(C(F)F)CC1)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H32F5N3O4/c1-24(2,3)38-23(37)32-14-25(15-32)22(36)33(19-10-6-17(7-11-19)21(27)28)13-20(35)34(25)12-16-4-8-18(9-5-16)26(29,30)31/h4-5,8-9,17,19,21H,6-7,10-15H2,1-3H3
• InChIKey: LUHIWOZMZVAYEJ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 70.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate (CID 164921553) is tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)C(=O)N(C1CCC(C(F)F)CC1)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is LUHIWOZMZVAYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F5N3O4/c1-24(2,3)38-23(37)32-14-25(15-32)22(36)33(19-10-6-17(7-11-19)21(27)28)13-20(35)34(25)12-16-4-8-18(9-5-16)26(29,30)31/h4-5,8-9,17,19,21H,6-7,10-15H2,1-3H3.

What are the key properties of tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 545.55 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 164921553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).