2-fluoro-N-[1-[1-(4-methoxyphenyl)-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

C29H34F4N4O4 — CID 123527406

About 2-fluoro-N-[1-[1-(4-methoxyphenyl)-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

2-fluoro-N-[1-[1-(4-methoxyphenyl)-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 123527406) has the molecular formula C29H34F4N4O4 and a molecular weight of 578.61 g/mol. Its IUPAC name is 2-fluoro-N-[1-[1-(4-methoxyphenyl)-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[1-[1-(4-methoxyphenyl)-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 123527406
• Molecular Formula: C29H34F4N4O4
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.25
• IUPAC Name: 2-fluoro-N-[1-[1-(4-methoxyphenyl)-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• SMILES: COc1ccc(N2C(C)N(C)C(=O)C23CCN(C(=O)C(NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cc1
• InChI: InChI=1S/C29H34F4N4O4/c1-17(2)24(34-25(38)22-16-19(29(31,32)33)6-11-23(22)30)26(39)36-14-12-28(13-15-36)27(40)35(4)18(3)37(28)20-7-9-21(41-5)10-8-20/h6-11,16-18,24H,12-15H2,1-5H3,(H,34,38)
• InChIKey: GQXJQATUXRXHHZ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[1-(4-methoxyphenyl)-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[1-[1-(4-methoxyphenyl)-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 123527406) is 2-fluoro-N-[1-[1-(4-methoxyphenyl)-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 2-fluoro-N-[1-[1-(4-methoxyphenyl)-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is COc1ccc(N2C(C)N(C)C(=O)C23CCN(C(=O)C(NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cc1.

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

The InChIKey is GQXJQATUXRXHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N4O4/c1-17(2)24(34-25(38)22-16-19(29(31,32)33)6-11-23(22)30)26(39)36-14-12-28(13-15-36)27(40)35(4)18(3)37(28)20-7-9-21(41-5)10-8-20/h6-11,16-18,24H,12-15H2,1-5H3,(H,34,38).

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

2-fluoro-N-[1-[1-(4-methoxyphenyl)-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 578.61 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[1-[1-(4-methoxyphenyl)-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 123527406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).