3-[[(5S,7S)-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 71227679

IUPAC3-[[(5S,7S)-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
SMILESCC(C)(CN1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O)c1nc(C(F)(F)F)no1
InChIInChI=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
InChIKeyFHQZCYSNHHVYJQ-HJPURHCSSA-N
MW502.50 g/mol
LogP4.67
Rot. Bonds5

About 3-[[(5S,7S)-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,7S)-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 71227679) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 3-[[(5S,7S)-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 Name3-[[(5S,7S)-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 CID71227679
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC Name3-[[(5S,7S)-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
SMILESCC(C)(CN1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O)c1nc(C(F)(F)F)no1
InChIInChI=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
InChIKeyFHQZCYSNHHVYJQ-HJPURHCSSA-N
XLogP4.67
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[(5S,7S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-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,7S)-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 71227679) is 3-[[(5S,7S)-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,7S)-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,7S)-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(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O)c1nc(C(F)(F)F)no1.
What is the InChIKey of 3-[[(5S,7S)-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-HJPURHCSSA-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,7S)-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,7S)-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,7S)-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 71227679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).