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

C24H17F3N2O3S — CID 24759371

IUPAC1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H17F3N2O3S/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/h2-14H,1H3,(H,28,29)/b13-8+
InChIKeyBVVORTPCTWMIFI-MDWZMJQESA-N
MW470.47 g/mol
LogP5.90
Rot. Bonds5

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

1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 24759371) has the molecular formula C24H17F3N2O3S and a molecular weight of 470.47 g/mol. Its IUPAC name is 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID24759371
Molecular FormulaC24H17F3N2O3S
Molecular Weight470.47 g/mol
Exact Mass470.09
IUPAC Name1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H17F3N2O3S/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/h2-14H,1H3,(H,28,29)/b13-8+
InChIKeyBVVORTPCTWMIFI-MDWZMJQESA-N
XLogP5.90
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 24759371) is 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is BVVORTPCTWMIFI-MDWZMJQESA-N. The full InChI is InChI=1S/C24H17F3N2O3S/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/h2-14H,1H3,(H,28,29)/b13-8+.
What are the key properties of 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 470.47 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 24759371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).