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

C25H28F4N6O4 — CID 118417581

About 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylpyrazol-3-yl)-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-3-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 118417581) has the molecular formula C25H28F4N6O4 and a molecular weight of 552.53 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylpyrazol-3-yl)-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-3-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 118417581
• Molecular Formula: C25H28F4N6O4
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.21
• IUPAC Name: 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylpyrazol-3-yl)-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)N2c1ccn(C)n1
• InChI: InChI=1S/C25H28F4N6O4/c1-14(2)19(30-20(36)16-13-15(25(27,28)29)5-6-17(16)26)21(37)34-11-8-24(9-12-34)22(38)33(4)23(39)35(24)18-7-10-32(3)31-18/h5-7,10,13-14,19H,8-9,11-12H2,1-4H3,(H,30,36)/t19-/m1/s1
• InChIKey: WBYXLXUXBRZQMG-LJQANCHMSA-N
• XLogP: 2.79
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.53
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-3-yl)-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-3-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 118417581) is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylpyrazol-3-yl)-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-3-yl)-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-3-yl)-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)N2c1ccn(C)n1.

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

The InChIKey is WBYXLXUXBRZQMG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28F4N6O4/c1-14(2)19(30-20(36)16-13-15(25(27,28)29)5-6-17(16)26)21(37)34-11-8-24(9-12-34)22(38)33(4)23(39)35(24)18-7-10-32(3)31-18/h5-7,10,13-14,19H,8-9,11-12H2,1-4H3,(H,30,36)/t19-/m1/s1.

What are the key properties of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylpyrazol-3-yl)-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-3-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 552.53 g/mol, XLogP of 2.79, 5 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-3-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).