4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one

C23H17F3N4O3 — CID 44579888

IUPAC4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCC(c3nc4ccc(-c5noc(C(F)(F)F)n5)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C23H17F3N4O3/c24-23(25,26)21-29-19(30-33-21)13-5-6-16-17(11-13)28-18(27-16)12-7-9-22(10-8-12)15-4-2-1-3-14(15)20(31)32-22/h1-6,11-12H,7-10H2,(H,27,28)
InChIKeyFHCADCMGOCLSAT-UHFFFAOYSA-N
MW454.41 g/mol
LogP5.36
Rot. Bonds2

About 4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one

4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one (PubChem CID 44579888) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is 4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
PubChem CID44579888
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Name4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCC(c3nc4ccc(-c5noc(C(F)(F)F)n5)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C23H17F3N4O3/c24-23(25,26)21-29-19(30-33-21)13-5-6-16-17(11-13)28-18(27-16)12-7-9-22(10-8-12)15-4-2-1-3-14(15)20(31)32-22/h1-6,11-12H,7-10H2,(H,27,28)
InChIKeyFHCADCMGOCLSAT-UHFFFAOYSA-N
XLogP5.36
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The IUPAC name of 4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one (CID 44579888) is 4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one.
What is the SMILES notation for 4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The canonical SMILES for 4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one is O=C1OC2(CCC(c3nc4ccc(-c5noc(C(F)(F)F)n5)cc4[nH]3)CC2)c2ccccc21.
What is the InChIKey of 4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The InChIKey is FHCADCMGOCLSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c24-23(25,26)21-29-19(30-33-21)13-5-6-16-17(11-13)28-18(27-16)12-7-9-22(10-8-12)15-4-2-1-3-14(15)20(31)32-22/h1-6,11-12H,7-10H2,(H,27,28).
What are the key properties of 4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one has a molecular weight of 454.41 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 44579888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).