1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

C47H44F3N5O3S — CID 123314860

IUPAC1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2nc(CCc3cccc(C(F)(F)F)c3)[nH]c2c1.Cc1cccc(CCc2nc3ccc(-c4ccccc4C(C)O)cc3[nH]2)c1
InChIInChI=1S/C24H24N2O.C23H20F3N3O2S/c1-16-6-5-7-18(14-16)10-13-24-25-22-12-11-19(15-23(22)26-24)21-9-4-3-8-20(21)17(2)27;1-32(30,31)29-19-8-3-2-7-18(19)16-10-11-20-21(14-16)28-22(27-20)12-9-15-5-4-6-17(13-15)23(24,25)26/h3-9,11-12,14-15,17,27H,10,13H2,1-2H3,(H,25,26);2-8,10-11,13-14,29H,9,12H2,1H3,(H,27,28)
InChIKeyCAOCEBOEMCTBEJ-UHFFFAOYSA-N
MW815.96 g/mol
LogP10.78
Rot. Bonds11

About 1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 123314860) has the molecular formula C47H44F3N5O3S and a molecular weight of 815.96 g/mol. Its IUPAC name is 1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID123314860
Molecular FormulaC47H44F3N5O3S
Molecular Weight815.96 g/mol
Exact Mass815.31
IUPAC Name1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2nc(CCc3cccc(C(F)(F)F)c3)[nH]c2c1.Cc1cccc(CCc2nc3ccc(-c4ccccc4C(C)O)cc3[nH]2)c1
InChIInChI=1S/C24H24N2O.C23H20F3N3O2S/c1-16-6-5-7-18(14-16)10-13-24-25-22-12-11-19(15-23(22)26-24)21-9-4-3-8-20(21)17(2)27;1-32(30,31)29-19-8-3-2-7-18(19)16-10-11-20-21(14-16)28-22(27-20)12-9-15-5-4-6-17(13-15)23(24,25)26/h3-9,11-12,14-15,17,27H,10,13H2,1-2H3,(H,25,26);2-8,10-11,13-14,29H,9,12H2,1H3,(H,27,28)
InChIKeyCAOCEBOEMCTBEJ-UHFFFAOYSA-N
XLogP10.78
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.96
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 24758358
1-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 24759039
2-[2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 59008027
1-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 24758254
[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol
CID 24759373
1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 53345443
1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 53345865
2-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 53345867
1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide
CID 53345979
1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide
CID 53346086
1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
CID 58381217
1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
CID 58381561

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of 1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 123314860) is 1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for 1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1-c1ccc2nc(CCc3cccc(C(F)(F)F)c3)[nH]c2c1.Cc1cccc(CCc2nc3ccc(-c4ccccc4C(C)O)cc3[nH]2)c1.
What is the InChIKey of 1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is CAOCEBOEMCTBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O.C23H20F3N3O2S/c1-16-6-5-7-18(14-16)10-13-24-25-22-12-11-19(15-23(22)26-24)21-9-4-3-8-20(21)17(2)27;1-32(30,31)29-19-8-3-2-7-18(19)16-10-11-20-21(14-16)28-22(27-20)12-9-15-5-4-6-17(13-15)23(24,25)26/h3-9,11-12,14-15,17,27H,10,13H2,1-2H3,(H,25,26);2-8,10-11,13-14,29H,9,12H2,1H3,(H,27,28).
What are the key properties of 1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 815.96 g/mol, XLogP of 10.78, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 123314860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).