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

C22H20F3N3O2 — CID 45275551

IUPAC2-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-oxa-1-azaspiro[4.5]dec-1-ene
SMILESFC(F)(F)Oc1ccccc1-c1ccc2nc(C3=NC4(CCCCC4)CO3)[nH]c2c1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)30-18-7-3-2-6-15(18)14-8-9-16-17(12-14)27-19(26-16)20-28-21(13-29-20)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,26,27)
InChIKeyOJUTYNWQFYVACV-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.61
Rot. Bonds3

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

2-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-oxa-1-azaspiro[4.5]dec-1-ene (PubChem CID 45275551) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-oxa-1-azaspiro[4.5]dec-1-ene.

Molecular Properties

Compound Name2-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-oxa-1-azaspiro[4.5]dec-1-ene
PubChem CID45275551
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-oxa-1-azaspiro[4.5]dec-1-ene
SMILESFC(F)(F)Oc1ccccc1-c1ccc2nc(C3=NC4(CCCCC4)CO3)[nH]c2c1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)30-18-7-3-2-6-15(18)14-8-9-16-17(12-14)27-19(26-16)20-28-21(13-29-20)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,26,27)
InChIKeyOJUTYNWQFYVACV-UHFFFAOYSA-N
XLogP5.61
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-oxa-1-azaspiro[4.5]dec-1-ene?
The IUPAC name of 2-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-oxa-1-azaspiro[4.5]dec-1-ene (CID 45275551) is 2-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-oxa-1-azaspiro[4.5]dec-1-ene.
What is the SMILES notation for 2-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-oxa-1-azaspiro[4.5]dec-1-ene?
The canonical SMILES for 2-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-oxa-1-azaspiro[4.5]dec-1-ene is FC(F)(F)Oc1ccccc1-c1ccc2nc(C3=NC4(CCCCC4)CO3)[nH]c2c1.
What is the InChIKey of 2-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-oxa-1-azaspiro[4.5]dec-1-ene?
The InChIKey is OJUTYNWQFYVACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c23-22(24,25)30-18-7-3-2-6-15(18)14-8-9-16-17(12-14)27-19(26-16)20-28-21(13-29-20)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,26,27).
What are the key properties of 2-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-oxa-1-azaspiro[4.5]dec-1-ene?
2-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-oxa-1-azaspiro[4.5]dec-1-ene has a molecular weight of 415.42 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-oxa-1-azaspiro[4.5]dec-1-ene is sourced from PubChem (CID 45275551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).