3-[4-chloro-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

C45H38ClF9N6O2 — CID 158987487

IUPAC3-[4-chloro-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
SMILESFC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1.FC(F)(F)c1ccccc1-c1cc(Cl)c2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C23H19F6N3O.C22H19ClF3N3O/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;23-16-10-13(14-6-2-3-7-15(14)22(24,25)26)11-17-19(16)28-20(27-17)18-12-21(30-29-18)8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,30,31);2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,27,28)
InChIKeyJPTBOXWEQJJMRT-UHFFFAOYSA-N
MW901.27 g/mol
LogP13.82
Rot. Bonds4

About 3-[4-chloro-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

3-[4-chloro-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 158987487) has the molecular formula C45H38ClF9N6O2 and a molecular weight of 901.27 g/mol. Its IUPAC name is 3-[4-chloro-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.

Molecular Properties

Compound Name3-[4-chloro-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 CID158987487
Molecular FormulaC45H38ClF9N6O2
Molecular Weight901.27 g/mol
Exact Mass900.26
IUPAC Name3-[4-chloro-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
SMILESFC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1.FC(F)(F)c1ccccc1-c1cc(Cl)c2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C23H19F6N3O.C22H19ClF3N3O/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;23-16-10-13(14-6-2-3-7-15(14)22(24,25)26)11-17-19(16)28-20(27-17)18-12-21(30-29-18)8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,30,31);2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,27,28)
InChIKeyJPTBOXWEQJJMRT-UHFFFAOYSA-N
XLogP13.82
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.27
LogP ≤ 513.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-chloro-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 with MolForge

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Related Compounds

3-[7-Trifluoromethyl-5-(2-trifluoromethyl-phenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883253
3-[5-(2-Chloro-phenyl)-7-trifluoromethyl-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883255
3-[7-Chloro-5-(2-trifluoromethyl-phenyl)-1H-benzimidazol-2-yl]-1,8-dioxa-2-aza-spiro[4.5]dec-2-ene
CID 135883259
3-[7-Chloro-5-(2-trifluoromethylphenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135938482
O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine
CID 89079070
3-[6-(2-chlorophenyl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
CID 90765550
3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
CID 90893428
3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
CID 91090909
3-[4-chloro-6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
CID 91362558
3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
CID 91395928
3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene
CID 135883268
3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
CID 135883270

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-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?
The IUPAC name of 3-[4-chloro-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 (CID 158987487) is 3-[4-chloro-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.
What is the SMILES notation for 3-[4-chloro-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?
The canonical SMILES for 3-[4-chloro-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 is FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1.FC(F)(F)c1ccccc1-c1cc(Cl)c2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1.
What is the InChIKey of 3-[4-chloro-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?
The InChIKey is JPTBOXWEQJJMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O.C22H19ClF3N3O/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;23-16-10-13(14-6-2-3-7-15(14)22(24,25)26)11-17-19(16)28-20(27-17)18-12-21(30-29-18)8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,30,31);2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,27,28).
What are the key properties of 3-[4-chloro-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?
3-[4-chloro-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 901.27 g/mol, XLogP of 13.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-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 is sourced from PubChem (CID 158987487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).