3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene

C29H31F6N3O — CID 136632159

About 3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene

3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 136632159) has the molecular formula C29H31F6N3O and a molecular weight of 551.58 g/mol. Its IUPAC name is 3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

• Compound Name: 3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene
• PubChem CID: 136632159
• Molecular Formula: C29H31F6N3O
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.24
• IUPAC Name: 3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene
• SMILES: CC1C(c2nc3c(C(F)(F)F)cc(-c4cc(CC(C)(C)C)ccc4C(F)(F)F)cc3[nH]2)=NOC12CCCCC2
• InChI: InChI=1S/C29H31F6N3O/c1-16-23(38-39-27(16)10-6-5-7-11-27)25-36-22-14-18(13-21(24(22)37-25)29(33,34)35)19-12-17(15-26(2,3)4)8-9-20(19)28(30,31)32/h8-9,12-14,16H,5-7,10-11,15H2,1-4H3,(H,36,37)
• InChIKey: NCTSEPSVEOETKZ-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 50.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene?

The IUPAC name of 3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene (CID 136632159) is 3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene.

What is the SMILES notation for 3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene?

The canonical SMILES for 3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene is CC1C(c2nc3c(C(F)(F)F)cc(-c4cc(CC(C)(C)C)ccc4C(F)(F)F)cc3[nH]2)=NOC12CCCCC2.

What is the InChIKey of 3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene?

The InChIKey is NCTSEPSVEOETKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3O/c1-16-23(38-39-27(16)10-6-5-7-11-27)25-36-22-14-18(13-21(24(22)37-25)29(33,34)35)19-12-17(15-26(2,3)4)8-9-20(19)28(30,31)32/h8-9,12-14,16H,5-7,10-11,15H2,1-4H3,(H,36,37).

What are the key properties of 3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene?

3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 551.58 g/mol, XLogP of 8.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 136632159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).