4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide

C35H44F3N7O2 — CID 58353113

About 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide

4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 58353113) has the molecular formula C35H44F3N7O2 and a molecular weight of 651.78 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide
• PubChem CID: 58353113
• Molecular Formula: C35H44F3N7O2
• Molecular Weight: 651.78 g/mol
• Exact Mass: 651.35
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide
• SMILES: CC(C)(C)CC[C@H](c1ccc(C(=O)NCC2=NCN=N2)cc1)N1C(=O)C(c2ccc(C(F)(F)F)nc2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C35H44F3N7O2/c1-32(2,3)16-15-26(22-7-9-23(10-8-22)30(46)40-20-28-41-21-42-44-28)45-31(47)29(24-11-12-27(39-19-24)35(36,37)38)43-34(45)17-13-25(14-18-34)33(4,5)6/h7-12,19,25-26H,13-18,20-21H2,1-6H3,(H,40,46)/t25?,26-,34?/m1/s1
• InChIKey: GWQWNBGFEVMSAP-ZGUKLSIMSA-N
• XLogP: 7.78
• TPSA: 111.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.78
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide (CID 58353113) is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide.

What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide is CC(C)(C)CC[C@H](c1ccc(C(=O)NCC2=NCN=N2)cc1)N1C(=O)C(c2ccc(C(F)(F)F)nc2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

The InChIKey is GWQWNBGFEVMSAP-ZGUKLSIMSA-N. The full InChI is InChI=1S/C35H44F3N7O2/c1-32(2,3)16-15-26(22-7-9-23(10-8-22)30(46)40-20-28-41-21-42-44-28)45-31(47)29(24-11-12-27(39-19-24)35(36,37)38)43-34(45)17-13-25(14-18-34)33(4,5)6/h7-12,19,25-26H,13-18,20-21H2,1-6H3,(H,40,46)/t25?,26-,34?/m1/s1.

What are the key properties of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 651.78 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58353113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).