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

C28H30FN5O4 — CID 129224677

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

N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-methylbenzamide (PubChem CID 129224677) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-methylbenzamide
• PubChem CID: 129224677
• Molecular Formula: C28H30FN5O4
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.23
• IUPAC Name: N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-methylbenzamide
• SMILES: Cc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccc(C#N)cc2)C(C)C)c1
• InChI: InChI=1S/C28H30FN5O4/c1-17(2)23(31-24(35)21-15-18(3)5-10-22(21)29)25(36)33-13-11-28(12-14-33)26(37)32(4)27(38)34(28)20-8-6-19(16-30)7-9-20/h5-10,15,17,23H,11-14H2,1-4H3,(H,31,35)/t23-/m1/s1
• InChIKey: WXKQPQAFBMTXQC-HSZRJFAPSA-N
• XLogP: 3.22
• TPSA: 113.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-methylbenzamide (CID 129224677) is N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-methylbenzamide.

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

The canonical SMILES for N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-methylbenzamide is Cc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccc(C#N)cc2)C(C)C)c1.

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

The InChIKey is WXKQPQAFBMTXQC-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-17(2)23(31-24(35)21-15-18(3)5-10-22(21)29)25(36)33-13-11-28(12-14-33)26(37)32(4)27(38)34(28)20-8-6-19(16-30)7-9-20/h5-10,15,17,23H,11-14H2,1-4H3,(H,31,35)/t23-/m1/s1.

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

N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-methylbenzamide has a molecular weight of 519.58 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 129224677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).