3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene

C22H20F3N3O2 — CID 91253062

IUPAC3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
SMILESFC(F)(F)Oc1ccccc1-c1ccc2nc(C3=CC4(CCCCC4)ON3)[nH]c2c1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)29-19-7-3-2-6-15(19)14-8-9-16-17(12-14)27-20(26-16)18-13-21(30-28-18)10-4-1-5-11-21/h2-3,6-9,12-13,28H,1,4-5,10-11H2,(H,26,27)
InChIKeyHPQDWVBHPLQGIN-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.71
Rot. Bonds3

About 3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene

3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene (PubChem CID 91253062) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
PubChem CID91253062
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
SMILESFC(F)(F)Oc1ccccc1-c1ccc2nc(C3=CC4(CCCCC4)ON3)[nH]c2c1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)29-19-7-3-2-6-15(19)14-8-9-16-17(12-14)27-20(26-16)18-13-21(30-28-18)10-4-1-5-11-21/h2-3,6-9,12-13,28H,1,4-5,10-11H2,(H,26,27)
InChIKeyHPQDWVBHPLQGIN-UHFFFAOYSA-N
XLogP5.71
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The IUPAC name of 3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene (CID 91253062) is 3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene is FC(F)(F)Oc1ccccc1-c1ccc2nc(C3=CC4(CCCCC4)ON3)[nH]c2c1.
What is the InChIKey of 3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The InChIKey is HPQDWVBHPLQGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c23-22(24,25)29-19-7-3-2-6-15(19)14-8-9-16-17(12-14)27-20(26-16)18-13-21(30-28-18)10-4-1-5-11-21/h2-3,6-9,12-13,28H,1,4-5,10-11H2,(H,26,27).
What are the key properties of 3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene has a molecular weight of 415.42 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 91253062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).