8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene

C25H24F6N4 — CID 135883264

IUPAC8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene
SMILESCC1(C)CCC2(CC1)CC(c1nc3c(C(F)(F)F)cc(-c4ccccc4C(F)(F)F)cc3[nH]1)=NN2
InChIInChI=1S/C25H24F6N4/c1-22(2)7-9-23(10-8-22)13-19(34-35-23)21-32-18-12-14(11-17(20(18)33-21)25(29,30)31)15-5-3-4-6-16(15)24(26,27)28/h3-6,11-12,35H,7-10,13H2,1-2H3,(H,32,33)
InChIKeyLJNYODAHYSJRHQ-UHFFFAOYSA-N
MW494.48 g/mol
LogP7.30
Rot. Bonds2

About 8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene

8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene (PubChem CID 135883264) has the molecular formula C25H24F6N4 and a molecular weight of 494.48 g/mol. Its IUPAC name is 8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene
PubChem CID135883264
Molecular FormulaC25H24F6N4
Molecular Weight494.48 g/mol
Exact Mass494.19
IUPAC Name8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene
SMILESCC1(C)CCC2(CC1)CC(c1nc3c(C(F)(F)F)cc(-c4ccccc4C(F)(F)F)cc3[nH]1)=NN2
InChIInChI=1S/C25H24F6N4/c1-22(2)7-9-23(10-8-22)13-19(34-35-23)21-32-18-12-14(11-17(20(18)33-21)25(29,30)31)15-5-3-4-6-16(15)24(26,27)28/h3-6,11-12,35H,7-10,13H2,1-2H3,(H,32,33)
InChIKeyLJNYODAHYSJRHQ-UHFFFAOYSA-N
XLogP7.30
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 88851518
CID 88851518
4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 82940862
2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride
CID 87567540
2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride
CID 159076041
3-[6-[5-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene
CID 136632159
sodium;hydride;2-[1-methyl-3-(1-methylcyclopropyl)pyrazol-5-yl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 173463962
2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 67527909
5,6-dichloro-2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine
CID 103977488
3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride
CID 137253011
2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride
CID 68770899
3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole
CID 135981285
4-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 50994110

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene (CID 135883264) is 8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene is CC1(C)CCC2(CC1)CC(c1nc3c(C(F)(F)F)cc(-c4ccccc4C(F)(F)F)cc3[nH]1)=NN2.
What is the InChIKey of 8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene?
The InChIKey is LJNYODAHYSJRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N4/c1-22(2)7-9-23(10-8-22)13-19(34-35-23)21-32-18-12-14(11-17(20(18)33-21)25(29,30)31)15-5-3-4-6-16(15)24(26,27)28/h3-6,11-12,35H,7-10,13H2,1-2H3,(H,32,33).
What are the key properties of 8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene?
8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene has a molecular weight of 494.48 g/mol, XLogP of 7.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-3-[4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 135883264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).