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

C27H30F2N4O4 — CID 135188229

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

2-fluoro-N-[(2R)-1-[1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide (PubChem CID 135188229) has the molecular formula C27H30F2N4O4 and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-1-[1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(2R)-1-[1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide
• PubChem CID: 135188229
• Molecular Formula: C27H30F2N4O4
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.22
• IUPAC Name: 2-fluoro-N-[(2R)-1-[1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide
• SMILES: Cc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccc(F)cc2)C(C)C)c1
• InChI: InChI=1S/C27H30F2N4O4/c1-16(2)22(30-23(34)20-15-17(3)5-10-21(20)29)24(35)32-13-11-27(12-14-32)25(36)31(4)26(37)33(27)19-8-6-18(28)7-9-19/h5-10,15-16,22H,11-14H2,1-4H3,(H,30,34)/t22-/m1/s1
• InChIKey: OSMSFNWHMYUIML-JOCHJYFZSA-N
• XLogP: 3.49
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[(2R)-1-[1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide (CID 135188229) is 2-fluoro-N-[(2R)-1-[1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide.

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

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

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

The InChIKey is OSMSFNWHMYUIML-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30F2N4O4/c1-16(2)22(30-23(34)20-15-17(3)5-10-21(20)29)24(35)32-13-11-27(12-14-32)25(36)31(4)26(37)33(27)19-8-6-18(28)7-9-19/h5-10,15-16,22H,11-14H2,1-4H3,(H,30,34)/t22-/m1/s1.

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

2-fluoro-N-[(2R)-1-[1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide has a molecular weight of 512.56 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(2R)-1-[1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide is sourced from PubChem (CID 135188229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).