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

C21H16ClF3N2O2 — CID 10477251

IUPAC4'-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCC(c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C21H16ClF3N2O2/c22-15-10-17-16(9-14(15)21(23,24)25)26-18(27-17)11-5-7-20(8-6-11)13-4-2-1-3-12(13)19(28)29-20/h1-4,9-11H,5-8H2,(H,26,27)
InChIKeyVWARAUUVKSGERC-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.96
Rot. Bonds1

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

4'-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one (PubChem CID 10477251) has the molecular formula C21H16ClF3N2O2 and a molecular weight of 420.82 g/mol. Its IUPAC name is 4'-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name4'-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
PubChem CID10477251
Molecular FormulaC21H16ClF3N2O2
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC Name4'-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCC(c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C21H16ClF3N2O2/c22-15-10-17-16(9-14(15)21(23,24)25)26-18(27-17)11-5-7-20(8-6-11)13-4-2-1-3-12(13)19(28)29-20/h1-4,9-11H,5-8H2,(H,26,27)
InChIKeyVWARAUUVKSGERC-UHFFFAOYSA-N
XLogP5.96
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4'-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The IUPAC name of 4'-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one (CID 10477251) is 4'-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one.
What is the SMILES notation for 4'-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The canonical SMILES for 4'-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one is O=C1OC2(CCC(c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)CC2)c2ccccc21.
What is the InChIKey of 4'-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The InChIKey is VWARAUUVKSGERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2/c22-15-10-17-16(9-14(15)21(23,24)25)26-18(27-17)11-5-7-20(8-6-11)13-4-2-1-3-12(13)19(28)29-20/h1-4,9-11H,5-8H2,(H,26,27).
What are the key properties of 4'-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
4'-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one has a molecular weight of 420.82 g/mol, XLogP of 5.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 10477251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).