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

C27H27F4N7O4 — CID 118425068

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

N-[(2R)-1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 118425068) has the molecular formula C27H27F4N7O4 and a molecular weight of 589.55 g/mol. Its IUPAC name is N-[(2R)-1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 118425068
• Molecular Formula: C27H27F4N7O4
• Molecular Weight: 589.55 g/mol
• Exact Mass: 589.21
• IUPAC Name: N-[(2R)-1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-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)N2c1ccc2n[nH]nc2c1
• InChI: InChI=1S/C27H27F4N7O4/c1-14(2)21(32-22(39)17-12-15(27(29,30)31)4-6-18(17)28)23(40)37-10-8-26(9-11-37)24(41)36(3)25(42)38(26)16-5-7-19-20(13-16)34-35-33-19/h4-7,12-14,21H,8-11H2,1-3H3,(H,32,39)(H,33,34,35)/t21-/m1/s1
• InChIKey: FMVXEMKDTKXPIO-OAQYLSRUSA-N
• XLogP: 3.33
• TPSA: 131.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
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 N-[(2R)-1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[(2R)-1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 118425068) is N-[(2R)-1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(2R)-1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-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)N2c1ccc2n[nH]nc2c1.

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

The InChIKey is FMVXEMKDTKXPIO-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27F4N7O4/c1-14(2)21(32-22(39)17-12-15(27(29,30)31)4-6-18(17)28)23(40)37-10-8-26(9-11-37)24(41)36(3)25(42)38(26)16-5-7-19-20(13-16)34-35-33-19/h4-7,12-14,21H,8-11H2,1-3H3,(H,32,39)(H,33,34,35)/t21-/m1/s1.

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

N-[(2R)-1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 589.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118425068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).