[1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate

C35H41Cl2F4N3O4S — CID 22613797

IUPAC[1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate
SMILESCS(=O)(=O)[O-].O=C(c1ccc(F)c(C(F)(F)F)c1)c1nccn1CC(CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C34H38Cl2F4N3O.CH4O3S/c35-28-8-6-23(21-29(28)36)25(10-16-43-17-11-33(12-18-43,13-19-43)26-4-2-1-3-5-26)22-42-15-14-41-32(42)31(44)24-7-9-30(37)27(20-24)34(38,39)40;1-5(2,3)4/h6-9,14-15,20-21,25-26H,1-5,10-13,16-19,22H2;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyWFLTWNGQHSIJLB-UHFFFAOYSA-M
MW746.70 g/mol
LogP8.50
Rot. Bonds9

About [1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate

[1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate (PubChem CID 22613797) has the molecular formula C35H41Cl2F4N3O4S and a molecular weight of 746.70 g/mol. Its IUPAC name is [1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate.

Molecular Properties

Compound Name[1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate
PubChem CID22613797
Molecular FormulaC35H41Cl2F4N3O4S
Molecular Weight746.70 g/mol
Exact Mass745.21
IUPAC Name[1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate
SMILESCS(=O)(=O)[O-].O=C(c1ccc(F)c(C(F)(F)F)c1)c1nccn1CC(CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C34H38Cl2F4N3O.CH4O3S/c35-28-8-6-23(21-29(28)36)25(10-16-43-17-11-33(12-18-43,13-19-43)26-4-2-1-3-5-26)22-42-15-14-41-32(42)31(44)24-7-9-30(37)27(20-24)34(38,39)40;1-5(2,3)4/h6-9,14-15,20-21,25-26H,1-5,10-13,16-19,22H2;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyWFLTWNGQHSIJLB-UHFFFAOYSA-M
XLogP8.50
TPSA92.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.70
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate with MolForge

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Related Compounds

3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide
CID 140596123
(3-chloro-2-pyridinyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 107288361
(1-ethylimidazol-2-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 81285036
(3aS,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole;4-fluoro-3-(trifluoromethyl)benzamide
CID 143317112
2-cyclohexyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114967621
cyclohexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839194
[4-chloro-3-(trifluoromethyl)phenyl]-cyclohexylmethanone
CID 94299802
[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 80662907
2-cyclopentyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114969279
[4-fluoro-3-(trifluoromethyl)phenyl]-(1-hydroxycycloheptyl)methanone
CID 107288374
4-fluoro-3-(trifluoromethyl)benzoate
CID 6921666
(2,3-dichlorophenyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 114970427

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate?
The IUPAC name of [1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate (CID 22613797) is [1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate.
What is the SMILES notation for [1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate?
The canonical SMILES for [1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate is CS(=O)(=O)[O-].O=C(c1ccc(F)c(C(F)(F)F)c1)c1nccn1CC(CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate?
The InChIKey is WFLTWNGQHSIJLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H38Cl2F4N3O.CH4O3S/c35-28-8-6-23(21-29(28)36)25(10-16-43-17-11-33(12-18-43,13-19-43)26-4-2-1-3-5-26)22-42-15-14-41-32(42)31(44)24-7-9-30(37)27(20-24)34(38,39)40;1-5(2,3)4/h6-9,14-15,20-21,25-26H,1-5,10-13,16-19,22H2;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of [1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate?
[1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate has a molecular weight of 746.70 g/mol, XLogP of 8.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate is sourced from PubChem (CID 22613797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).