1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol

C24H19F3N2O3S — CID 67165201

IUPAC1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
SMILESCC(O)c1ccccc1-c1ccc2nc(C=Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H19F3N2O3S/c1-15(30)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)33(31,32)24(25,26)27/h2-15,30H,1H3,(H,28,29)
InChIKeyMAHSFTCGIOZKAF-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.75
Rot. Bonds5

About 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol

1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol (PubChem CID 67165201) has the molecular formula C24H19F3N2O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
PubChem CID67165201
Molecular FormulaC24H19F3N2O3S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
SMILESCC(O)c1ccccc1-c1ccc2nc(C=Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H19F3N2O3S/c1-15(30)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)33(31,32)24(25,26)27/h2-15,30H,1H3,(H,28,29)
InChIKeyMAHSFTCGIOZKAF-UHFFFAOYSA-N
XLogP5.75
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The IUPAC name of 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol (CID 67165201) is 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol.
What is the SMILES notation for 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The canonical SMILES for 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol is CC(O)c1ccccc1-c1ccc2nc(C=Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The InChIKey is MAHSFTCGIOZKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3S/c1-15(30)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)33(31,32)24(25,26)27/h2-15,30H,1H3,(H,28,29).
What are the key properties of 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol has a molecular weight of 472.49 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol is sourced from PubChem (CID 67165201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).