3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

C24H25F3N6O3 — CID 121257880

About 3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 121257880) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
• PubChem CID: 121257880
• Molecular Formula: C24H25F3N6O3
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.19
• IUPAC Name: 3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
• SMILES: CC(C)(CN1C[C@@]2(CCCC(Cn3cnc4ccc(C#N)cc43)C2)OC1=O)c1nc(C(F)(F)F)no1
• InChI: InChI=1S/C24H25F3N6O3/c1-22(2,20-30-19(31-36-20)24(25,26)27)12-33-13-23(35-21(33)34)7-3-4-16(9-23)11-32-14-29-17-6-5-15(10-28)8-18(17)32/h5-6,8,14,16H,3-4,7,9,11-13H2,1-2H3/t16?,23-/m0/s1
• InChIKey: FHQZCYSNHHVYJQ-KESSSICBSA-N
• XLogP: 4.67
• TPSA: 110.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?

The IUPAC name of 3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 121257880) is 3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

What is the SMILES notation for 3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?

The canonical SMILES for 3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is CC(C)(CN1C[C@@]2(CCCC(Cn3cnc4ccc(C#N)cc43)C2)OC1=O)c1nc(C(F)(F)F)no1.

What is the InChIKey of 3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?

The InChIKey is FHQZCYSNHHVYJQ-KESSSICBSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-22(2,20-30-19(31-36-20)24(25,26)27)12-33-13-23(35-21(33)34)7-3-4-16(9-23)11-32-14-29-17-6-5-15(10-28)8-18(17)32/h5-6,8,14,16H,3-4,7,9,11-13H2,1-2H3/t16?,23-/m0/s1.

What are the key properties of 3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?

3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 502.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 121257880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).