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

C26H27F4N7O4 — CID 123479920

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

N-[1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-hydroxybutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 123479920) has the molecular formula C26H27F4N7O4 and a molecular weight of 577.54 g/mol. Its IUPAC name is N-[1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-hydroxybutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-hydroxybutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 123479920
• Molecular Formula: C26H27F4N7O4
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.21
• IUPAC Name: N-[1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-hydroxybutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CCC(NC(=O)c1cc(C(F)(F)F)ccc1F)C(O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2n[nH]nc2c1
• InChI: InChI=1S/C26H27F4N7O4/c1-3-18(31-21(38)16-12-14(26(28,29)30)4-6-17(16)27)22(39)36-10-8-25(9-11-36)23(40)35(2)24(41)37(25)15-5-7-19-20(13-15)33-34-32-19/h4-7,12-13,18,22,39H,3,8-11H2,1-2H3,(H,31,38)(H,32,33,34)
• InChIKey: BUWXURIOULGGEE-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 134.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-hydroxybutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 123479920) is N-[1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-hydroxybutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-hydroxybutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is CCC(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-[1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-hydroxybutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is BUWXURIOULGGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N7O4/c1-3-18(31-21(38)16-12-14(26(28,29)30)4-6-17(16)27)22(39)36-10-8-25(9-11-36)23(40)35(2)24(41)37(25)15-5-7-19-20(13-15)33-34-32-19/h4-7,12-13,18,22,39H,3,8-11H2,1-2H3,(H,31,38)(H,32,33,34).

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

N-[1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-hydroxybutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 577.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-hydroxybutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 123479920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).