2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide

C31H41F3N6O — CID 143970745

About 2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide

2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide (PubChem CID 143970745) has the molecular formula C31H41F3N6O and a molecular weight of 570.70 g/mol. Its IUPAC name is 2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide.

Molecular Properties

• Compound Name: 2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide
• PubChem CID: 143970745
• Molecular Formula: C31H41F3N6O
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.33
• IUPAC Name: 2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide
• SMILES: CCCC(c1ccc(C/C(N)=N/NN)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C31H41F3N6O/c1-5-6-25(21-9-7-20(8-10-21)19-26(35)38-39-36)40-28(41)27(22-11-13-24(14-12-22)31(32,33)34)37-30(40)17-15-23(16-18-30)29(2,3)4/h7-14,23,25,39H,5-6,15-19,36H2,1-4H3,(H2,35,38)
• InChIKey: ZTHXBHOYCTWERD-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 109.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide?

The IUPAC name of 2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide (CID 143970745) is 2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide.

What is the SMILES notation for 2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide?

The canonical SMILES for 2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide is CCCC(c1ccc(C/C(N)=N/NN)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide?

The InChIKey is ZTHXBHOYCTWERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N6O/c1-5-6-25(21-9-7-20(8-10-21)19-26(35)38-39-36)40-28(41)27(22-11-13-24(14-12-22)31(32,33)34)37-30(40)17-15-23(16-18-30)29(2,3)4/h7-14,23,25,39H,5-6,15-19,36H2,1-4H3,(H2,35,38).

What are the key properties of 2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide?

2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide has a molecular weight of 570.70 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide is sourced from PubChem (CID 143970745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).