N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide

C31H45F3N4O6S — CID 66816060

About N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide

N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide (PubChem CID 66816060) has the molecular formula C31H45F3N4O6S and a molecular weight of 658.78 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide
• PubChem CID: 66816060
• Molecular Formula: C31H45F3N4O6S
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.30
• IUPAC Name: N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide
• SMILES: CC(=O)N(CC(O)CO)c1cc(C)c(C=CS(=O)(=O)N2CCC3(CC2)N=C(CCCCCCCCC(F)(F)F)NC3=O)c(C)c1
• InChI: InChI=1S/C31H45F3N4O6S/c1-22-18-25(38(24(3)40)20-26(41)21-39)19-23(2)27(22)11-17-45(43,44)37-15-13-30(14-16-37)29(42)35-28(36-30)10-8-6-4-5-7-9-12-31(32,33)34/h11,17-19,26,39,41H,4-10,12-16,20-21H2,1-3H3,(H,35,36,42)
• InChIKey: BKFQKWXFJVJEIP-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 139.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide?

The IUPAC name of N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide (CID 66816060) is N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide.

What is the SMILES notation for N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide?

The canonical SMILES for N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide is CC(=O)N(CC(O)CO)c1cc(C)c(C=CS(=O)(=O)N2CCC3(CC2)N=C(CCCCCCCCC(F)(F)F)NC3=O)c(C)c1.

What is the InChIKey of N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide?

The InChIKey is BKFQKWXFJVJEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F3N4O6S/c1-22-18-25(38(24(3)40)20-26(41)21-39)19-23(2)27(22)11-17-45(43,44)37-15-13-30(14-16-37)29(42)35-28(36-30)10-8-6-4-5-7-9-12-31(32,33)34/h11,17-19,26,39,41H,4-10,12-16,20-21H2,1-3H3,(H,35,36,42).

What are the key properties of N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide?

N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide has a molecular weight of 658.78 g/mol, XLogP of 4.36, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide is sourced from PubChem (CID 66816060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).