N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid

C33H34F4N4O5 — CID 53393901

About N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid

N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 53393901) has the molecular formula C33H34F4N4O5 and a molecular weight of 642.65 g/mol. Its IUPAC name is N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 53393901
• Molecular Formula: C33H34F4N4O5
• Molecular Weight: 642.65 g/mol
• Exact Mass: 642.25
• IUPAC Name: N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccccc1C(=O)N(CCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)C(=O)c1ccccc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H33FN4O3.C2HF3O2/c1-22-8-3-5-12-26(22)28(37)35(29(38)27-13-6-4-9-23(27)2)19-18-34-16-14-31(15-17-34)30(39)33-21-36(31)25-11-7-10-24(32)20-25;3-2(4,5)1(6)7/h3-13,20H,14-19,21H2,1-2H3,(H,33,39);(H,6,7)
• InChIKey: XLLIELXCXZAVFA-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.65
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid (CID 53393901) is N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid is Cc1ccccc1C(=O)N(CCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)C(=O)c1ccccc1C.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is XLLIELXCXZAVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3.C2HF3O2/c1-22-8-3-5-12-26(22)28(37)35(29(38)27-13-6-4-9-23(27)2)19-18-34-16-14-31(15-17-34)30(39)33-21-36(31)25-11-7-10-24(32)20-25;3-2(4,5)1(6)7/h3-13,20H,14-19,21H2,1-2H3,(H,33,39);(H,6,7).

What are the key properties of N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid?

N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 642.65 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53393901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).