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

C30H44F3N5O4S — CID 66817964

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

N,N',N',3,5-pentamethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzohydrazide (PubChem CID 66817964) has the molecular formula C30H44F3N5O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is N,N',N',3,5-pentamethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzohydrazide.

Molecular Properties

• Compound Name: N,N',N',3,5-pentamethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzohydrazide
• PubChem CID: 66817964
• Molecular Formula: C30H44F3N5O4S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.31
• IUPAC Name: N,N',N',3,5-pentamethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzohydrazide
• SMILES: Cc1cc(C(=O)N(C)N(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
• InChI: InChI=1S/C30H44F3N5O4S/c1-20-18-24(27(39)37(5)36(3)4)19-21(2)25(20)11-17-43(41,42)38-15-13-29(14-16-38)28(40)34-26(35-29)23-8-6-22(7-9-23)10-12-30(31,32)33/h18-19,22-23H,6-17H2,1-5H3,(H,34,35,40)
• InChIKey: GEBPVKXFLMLPJS-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 102.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
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,N',N',3,5-pentamethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzohydrazide?

The IUPAC name of N,N',N',3,5-pentamethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzohydrazide (CID 66817964) is N,N',N',3,5-pentamethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzohydrazide.

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

The canonical SMILES for N,N',N',3,5-pentamethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzohydrazide is Cc1cc(C(=O)N(C)N(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O.

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

The InChIKey is GEBPVKXFLMLPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F3N5O4S/c1-20-18-24(27(39)37(5)36(3)4)19-21(2)25(20)11-17-43(41,42)38-15-13-29(14-16-38)28(40)34-26(35-29)23-8-6-22(7-9-23)10-12-30(31,32)33/h18-19,22-23H,6-17H2,1-5H3,(H,34,35,40).

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

N,N',N',3,5-pentamethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzohydrazide has a molecular weight of 627.77 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N',N',3,5-pentamethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzohydrazide is sourced from PubChem (CID 66817964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).