2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile

C23H19F3N4O — CID 135883324

IUPAC2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile
SMILESN#Cc1cc(-c2ccccc2C(F)(F)F)cc2[nH]c(C3=NOC4(CCCCC4)C3)nc12
InChIInChI=1S/C23H19F3N4O/c24-23(25,26)17-7-3-2-6-16(17)14-10-15(13-27)20-18(11-14)28-21(29-20)19-12-22(31-30-19)8-4-1-5-9-22/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,28,29)
InChIKeyNWJZGZSNAOPVHK-UHFFFAOYSA-N
MW424.43 g/mol
LogP5.95
Rot. Bonds2

About 2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile

2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile (PubChem CID 135883324) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile
PubChem CID135883324
Molecular FormulaC23H19F3N4O
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile
SMILESN#Cc1cc(-c2ccccc2C(F)(F)F)cc2[nH]c(C3=NOC4(CCCCC4)C3)nc12
InChIInChI=1S/C23H19F3N4O/c24-23(25,26)17-7-3-2-6-16(17)14-10-15(13-27)20-18(11-14)28-21(29-20)19-12-22(31-30-19)8-4-1-5-9-22/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,28,29)
InChIKeyNWJZGZSNAOPVHK-UHFFFAOYSA-N
XLogP5.95
TPSA74.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile (CID 135883324) is 2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile is N#Cc1cc(-c2ccccc2C(F)(F)F)cc2[nH]c(C3=NOC4(CCCCC4)C3)nc12.
What is the InChIKey of 2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile?
The InChIKey is NWJZGZSNAOPVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O/c24-23(25,26)17-7-3-2-6-16(17)14-10-15(13-27)20-18(11-14)28-21(29-20)19-12-22(31-30-19)8-4-1-5-9-22/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,28,29).
What are the key properties of 2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile?
2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile has a molecular weight of 424.43 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 135883324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).