4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide

C30H33F3N4O2 — CID 58353167

About 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide

4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide (PubChem CID 58353167) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide
• PubChem CID: 58353167
• Molecular Formula: C30H33F3N4O2
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.26
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide
• SMILES: C[C@H](c1ccc(C(=O)NCC#N)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C30H33F3N4O2/c1-19(20-5-7-22(8-6-20)26(38)35-18-17-34)37-27(39)25(21-9-11-24(12-10-21)30(31,32)33)36-29(37)15-13-23(14-16-29)28(2,3)4/h5-12,19,23H,13-16,18H2,1-4H3,(H,35,38)/t19-,23?,29?/m1/s1
• InChIKey: FOAQDKOPRHYGGC-LNJFCYROSA-N
• XLogP: 6.28
• TPSA: 85.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide (CID 58353167) is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide.

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

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide is C[C@H](c1ccc(C(=O)NCC#N)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is FOAQDKOPRHYGGC-LNJFCYROSA-N. The full InChI is InChI=1S/C30H33F3N4O2/c1-19(20-5-7-22(8-6-20)26(38)35-18-17-34)37-27(39)25(21-9-11-24(12-10-21)30(31,32)33)36-29(37)15-13-23(14-16-29)28(2,3)4/h5-12,19,23H,13-16,18H2,1-4H3,(H,35,38)/t19-,23?,29?/m1/s1.

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

4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide has a molecular weight of 538.61 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide is sourced from PubChem (CID 58353167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).