3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene

C23H21ClF3N3O — CID 91090909

IUPAC3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
SMILESCc1c(-c2ccccc2C(F)(F)F)cc(Cl)c2nc(C3=CC4(CCCCC4)ON3)[nH]c12
InChIInChI=1S/C23H21ClF3N3O/c1-13-15(14-7-3-4-8-16(14)23(25,26)27)11-17(24)20-19(13)28-21(29-20)18-12-22(31-30-18)9-5-2-6-10-22/h3-4,7-8,11-12,30H,2,5-6,9-10H2,1H3,(H,28,29)
InChIKeyXUFMFBZVOWTTAS-UHFFFAOYSA-N
MW447.89 g/mol
LogP6.79
Rot. Bonds2

About 3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene

3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene (PubChem CID 91090909) has the molecular formula C23H21ClF3N3O and a molecular weight of 447.89 g/mol. Its IUPAC name is 3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
PubChem CID91090909
Molecular FormulaC23H21ClF3N3O
Molecular Weight447.89 g/mol
Exact Mass447.13
IUPAC Name3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
SMILESCc1c(-c2ccccc2C(F)(F)F)cc(Cl)c2nc(C3=CC4(CCCCC4)ON3)[nH]c12
InChIInChI=1S/C23H21ClF3N3O/c1-13-15(14-7-3-4-8-16(14)23(25,26)27)11-17(24)20-19(13)28-21(29-20)18-12-22(31-30-18)9-5-2-6-10-22/h3-4,7-8,11-12,30H,2,5-6,9-10H2,1H3,(H,28,29)
InChIKeyXUFMFBZVOWTTAS-UHFFFAOYSA-N
XLogP6.79
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.89
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
8,8-Difluoro-3-[5-(2-trifluoromethylphenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883315
2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 24759485
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-[5-(2-Chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883271
3-[5-(2-Trifluoromethyl-phenyl)-1h-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883307
3-[7-Chloro-5-(2-trifluoromethylphenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135938482
5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chloro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline;hydrochloride
CID 9935479
5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chloro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 9935480
4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 58829105
O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine
CID 89079070

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The IUPAC name of 3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene (CID 91090909) is 3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene is Cc1c(-c2ccccc2C(F)(F)F)cc(Cl)c2nc(C3=CC4(CCCCC4)ON3)[nH]c12.
What is the InChIKey of 3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The InChIKey is XUFMFBZVOWTTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O/c1-13-15(14-7-3-4-8-16(14)23(25,26)27)11-17(24)20-19(13)28-21(29-20)18-12-22(31-30-18)9-5-2-6-10-22/h3-4,7-8,11-12,30H,2,5-6,9-10H2,1H3,(H,28,29).
What are the key properties of 3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene has a molecular weight of 447.89 g/mol, XLogP of 6.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-7-methyl-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 91090909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).