8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide

C28H26F4N4O3 — CID 167595111

About 8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide

8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 167595111) has the molecular formula C28H26F4N4O3 and a molecular weight of 542.53 g/mol. Its IUPAC name is 8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

• Compound Name: 8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide
• PubChem CID: 167595111
• Molecular Formula: C28H26F4N4O3
• Molecular Weight: 542.53 g/mol
• Exact Mass: 542.19
• IUPAC Name: 8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide
• SMILES: CC1CC(NC(=O)C2CC3(C2)C(=O)N(c2ccc(C#N)cc2F)CC(=O)N3Cc2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C28H26F4N4O3/c1-16-8-21(9-16)34-25(38)19-11-27(12-19)26(39)35(23-7-4-18(13-33)10-22(23)29)15-24(37)36(27)14-17-2-5-20(6-3-17)28(30,31)32/h2-7,10,16,19,21H,8-9,11-12,14-15H2,1H3,(H,34,38)
• InChIKey: IYPPGUNCMGJBBN-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 93.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide?

The IUPAC name of 8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide (CID 167595111) is 8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide.

What is the SMILES notation for 8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide?

The canonical SMILES for 8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide is CC1CC(NC(=O)C2CC3(C2)C(=O)N(c2ccc(C#N)cc2F)CC(=O)N3Cc2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of 8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide?

The InChIKey is IYPPGUNCMGJBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O3/c1-16-8-21(9-16)34-25(38)19-11-27(12-19)26(39)35(23-7-4-18(13-33)10-22(23)29)15-24(37)36(27)14-17-2-5-20(6-3-17)28(30,31)32/h2-7,10,16,19,21H,8-9,11-12,14-15H2,1H3,(H,34,38).

What are the key properties of 8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide?

8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 542.53 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 167595111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).