2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

C26H30F4N6O4 — CID 118417269

About 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 118417269) has the molecular formula C26H30F4N6O4 and a molecular weight of 566.56 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 118417269
• Molecular Formula: C26H30F4N6O4
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.23
• IUPAC Name: 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• SMILES: CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2Cc1cnn(C)c1
• InChI: InChI=1S/C26H30F4N6O4/c1-15(2)20(32-21(37)18-11-17(26(28,29)30)5-6-19(18)27)22(38)35-9-7-25(8-10-35)23(39)34(4)24(40)36(25)14-16-12-31-33(3)13-16/h5-6,11-13,15,20H,7-10,14H2,1-4H3,(H,32,37)/t20-/m1/s1
• InChIKey: ZRWJXKPVRKZSMD-HXUWFJFHSA-N
• XLogP: 2.79
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 118417269) is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2Cc1cnn(C)c1.

What is the InChIKey of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The InChIKey is ZRWJXKPVRKZSMD-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30F4N6O4/c1-15(2)20(32-21(37)18-11-17(26(28,29)30)5-6-19(18)27)22(38)35-9-7-25(8-10-35)23(39)34(4)24(40)36(25)14-16-12-31-33(3)13-16/h5-6,11-13,15,20H,7-10,14H2,1-4H3,(H,32,37)/t20-/m1/s1.

What are the key properties of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 566.56 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).