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

C21H17F3N2O2 — CID 44579808

IUPAC4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCC(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C21H17F3N2O2/c22-21(23,24)13-5-6-16-17(11-13)26-18(25-16)12-7-9-20(10-8-12)15-4-2-1-3-14(15)19(27)28-20/h1-6,11-12H,7-10H2,(H,25,26)
InChIKeyPYZSWUKDRJKBGK-UHFFFAOYSA-N
MW386.37 g/mol
LogP5.31
Rot. Bonds1

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

4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one (PubChem CID 44579808) has the molecular formula C21H17F3N2O2 and a molecular weight of 386.37 g/mol. Its IUPAC name is 4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
PubChem CID44579808
Molecular FormulaC21H17F3N2O2
Molecular Weight386.37 g/mol
Exact Mass386.12
IUPAC Name4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCC(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C21H17F3N2O2/c22-21(23,24)13-5-6-16-17(11-13)26-18(25-16)12-7-9-20(10-8-12)15-4-2-1-3-14(15)19(27)28-20/h1-6,11-12H,7-10H2,(H,25,26)
InChIKeyPYZSWUKDRJKBGK-UHFFFAOYSA-N
XLogP5.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The IUPAC name of 4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one (CID 44579808) is 4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one.
What is the SMILES notation for 4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The canonical SMILES for 4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one is O=C1OC2(CCC(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)c2ccccc21.
What is the InChIKey of 4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The InChIKey is PYZSWUKDRJKBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2/c22-21(23,24)13-5-6-16-17(11-13)26-18(25-16)12-7-9-20(10-8-12)15-4-2-1-3-14(15)19(27)28-20/h1-6,11-12H,7-10H2,(H,25,26).
What are the key properties of 4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one has a molecular weight of 386.37 g/mol, XLogP of 5.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 44579808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).