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

C23H19F6N3O — CID 135883253

IUPAC3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C23H19F6N3O/c24-22(25,26)15-7-3-2-6-14(15)13-10-16(23(27,28)29)19-17(11-13)30-20(31-19)18-12-21(33-32-18)8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,30,31)
InChIKeyVSMFCZZEKTVDHM-UHFFFAOYSA-N
MW467.41 g/mol
LogP7.09
Rot. Bonds2

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

3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 135883253) has the molecular formula C23H19F6N3O and a molecular weight of 467.41 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
PubChem CID135883253
Molecular FormulaC23H19F6N3O
Molecular Weight467.41 g/mol
Exact Mass467.14
IUPAC Name3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C23H19F6N3O/c24-22(25,26)15-7-3-2-6-14(15)13-10-16(23(27,28)29)19-17(11-13)30-20(31-19)18-12-21(33-32-18)8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,30,31)
InChIKeyVSMFCZZEKTVDHM-UHFFFAOYSA-N
XLogP7.09
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of 3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (CID 135883253) is 3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1.
What is the InChIKey of 3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is VSMFCZZEKTVDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O/c24-22(25,26)15-7-3-2-6-14(15)13-10-16(23(27,28)29)19-17(11-13)30-20(31-19)18-12-21(33-32-18)8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,30,31).
What are the key properties of 3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 467.41 g/mol, XLogP of 7.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 135883253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).