N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide

C29H38F3N5O5S — CID 66816101

About N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide

N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide (PubChem CID 66816101) has the molecular formula C29H38F3N5O5S and a molecular weight of 625.71 g/mol. Its IUPAC name is N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide.

Molecular Properties

• Compound Name: N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide
• PubChem CID: 66816101
• Molecular Formula: C29H38F3N5O5S
• Molecular Weight: 625.71 g/mol
• Exact Mass: 625.25
• IUPAC Name: N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide
• SMILES: CC(=O)NNC(=O)c1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1
• InChI: InChI=1S/C29H38F3N5O5S/c1-18-16-23(26(39)36-35-20(3)38)17-19(2)24(18)9-15-43(41,42)37-13-11-28(12-14-37)27(40)33-25(34-28)22-6-4-21(5-7-22)8-10-29(30,31)32/h9,15-17,21-22H,4-8,10-14H2,1-3H3,(H,35,38)(H,36,39)(H,33,34,40)/b15-9+
• InChIKey: WYTNOGCHEBAQBW-OQLLNIDSSA-N
• XLogP: 3.90
• TPSA: 137.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.71
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide?

The IUPAC name of N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide (CID 66816101) is N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide.

What is the SMILES notation for N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide?

The canonical SMILES for N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide is CC(=O)NNC(=O)c1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1.

What is the InChIKey of N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide?

The InChIKey is WYTNOGCHEBAQBW-OQLLNIDSSA-N. The full InChI is InChI=1S/C29H38F3N5O5S/c1-18-16-23(26(39)36-35-20(3)38)17-19(2)24(18)9-15-43(41,42)37-13-11-28(12-14-37)27(40)33-25(34-28)22-6-4-21(5-7-22)8-10-29(30,31)32/h9,15-17,21-22H,4-8,10-14H2,1-3H3,(H,35,38)(H,36,39)(H,33,34,40)/b15-9+.

What are the key properties of N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide?

N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide has a molecular weight of 625.71 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-acetyl-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzohydrazide is sourced from PubChem (CID 66816101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).