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

C22H20F3N3O — CID 45275648

IUPAC2-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]dec-2-ene
SMILESFC(F)(F)c1ccccc1-c1ccc2nc(C3=NCC4(CCCCC4)O3)[nH]c2c1
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)16-7-3-2-6-15(16)14-8-9-17-18(12-14)28-19(27-17)20-26-13-21(29-20)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,27,28)
InChIKeyAFZPEAHVTPPURB-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.73
Rot. Bonds2

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

2-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]dec-2-ene (PubChem CID 45275648) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name2-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]dec-2-ene
PubChem CID45275648
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name2-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]dec-2-ene
SMILESFC(F)(F)c1ccccc1-c1ccc2nc(C3=NCC4(CCCCC4)O3)[nH]c2c1
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)16-7-3-2-6-15(16)14-8-9-17-18(12-14)28-19(27-17)20-26-13-21(29-20)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,27,28)
InChIKeyAFZPEAHVTPPURB-UHFFFAOYSA-N
XLogP5.73
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]dec-2-ene?
The IUPAC name of 2-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]dec-2-ene (CID 45275648) is 2-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 2-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 2-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]dec-2-ene is FC(F)(F)c1ccccc1-c1ccc2nc(C3=NCC4(CCCCC4)O3)[nH]c2c1.
What is the InChIKey of 2-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]dec-2-ene?
The InChIKey is AFZPEAHVTPPURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c23-22(24,25)16-7-3-2-6-15(16)14-8-9-17-18(12-14)28-19(27-17)20-26-13-21(29-20)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,27,28).
What are the key properties of 2-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]dec-2-ene?
2-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]dec-2-ene has a molecular weight of 399.42 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 45275648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).