4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C31H36F3N7O2 — CID 58353815

About 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58353815) has the molecular formula C31H36F3N7O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 58353815
• Molecular Formula: C31H36F3N7O2
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.29
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C31H36F3N7O2/c1-5-24(19-9-11-20(12-10-19)27(42)35-18-25-37-39-40-38-25)41-28(43)26(21-7-6-8-23(17-21)31(32,33)34)36-30(41)15-13-22(14-16-30)29(2,3)4/h6-12,17,22,24H,5,13-16,18H2,1-4H3,(H,35,42)(H,37,38,39,40)/t22?,24-,30?/m1/s1
• InChIKey: BREVQKQHHKCZFE-REWSQZKHSA-N
• XLogP: 5.86
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 58353815) is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

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

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is BREVQKQHHKCZFE-REWSQZKHSA-N. The full InChI is InChI=1S/C31H36F3N7O2/c1-5-24(19-9-11-20(12-10-19)27(42)35-18-25-37-39-40-38-25)41-28(43)26(21-7-6-8-23(17-21)31(32,33)34)36-30(41)15-13-22(14-16-30)29(2,3)4/h6-12,17,22,24H,5,13-16,18H2,1-4H3,(H,35,42)(H,37,38,39,40)/t22?,24-,30?/m1/s1.

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

4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 595.67 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58353815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).