4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C27H30F3N7O2S — CID 58653106

About 4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 58653106) has the molecular formula C27H30F3N7O2S and a molecular weight of 573.65 g/mol. Its IUPAC name is 4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 58653106
• Molecular Formula: C27H30F3N7O2S
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.21
• IUPAC Name: 4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: CC(C)C1CCC2(CC1)CN(c1cccc(SC(F)(F)F)c1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
• InChI: InChI=1S/C27H30F3N7O2S/c1-17(2)19-10-12-26(13-11-19)16-36(21-4-3-5-22(14-21)40-27(28,29)30)25(39)37(26)15-18-6-8-20(9-7-18)23(38)31-24-32-34-35-33-24/h3-9,14,17,19H,10-13,15-16H2,1-2H3,(H2,31,32,33,34,35,38)
• InChIKey: IVNIHEHDSKFMDF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of 4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 58653106) is 4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

What is the SMILES notation for 4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The canonical SMILES for 4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)C1CCC2(CC1)CN(c1cccc(SC(F)(F)F)c1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1.

What is the InChIKey of 4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The InChIKey is IVNIHEHDSKFMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2S/c1-17(2)19-10-12-26(13-11-19)16-36(21-4-3-5-22(14-21)40-27(28,29)30)25(39)37(26)15-18-6-8-20(9-7-18)23(38)31-24-32-34-35-33-24/h3-9,14,17,19H,10-13,15-16H2,1-2H3,(H2,31,32,33,34,35,38).

What are the key properties of 4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 573.65 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 58653106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).