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

C24H21F3N2O3S — CID 53345443

IUPAC1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol
SMILESCC(O)c1ccccc1-c1ccc2nc(CCc3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H21F3N2O3S/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/h2-7,9-12,14-15,30H,8,13H2,1H3,(H,28,29)
InChIKeyAQMXQOTTWVAIFI-UHFFFAOYSA-N
MW474.50 g/mol
LogP5.36
Rot. Bonds6

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

1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol (PubChem CID 53345443) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol
PubChem CID53345443
Molecular FormulaC24H21F3N2O3S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol
SMILESCC(O)c1ccccc1-c1ccc2nc(CCc3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H21F3N2O3S/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/h2-7,9-12,14-15,30H,8,13H2,1H3,(H,28,29)
InChIKeyAQMXQOTTWVAIFI-UHFFFAOYSA-N
XLogP5.36
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 55.36
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]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The IUPAC name of 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol (CID 53345443) is 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol.
What is the SMILES notation for 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The canonical SMILES for 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol is CC(O)c1ccccc1-c1ccc2nc(CCc3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The InChIKey is AQMXQOTTWVAIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/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/h2-7,9-12,14-15,30H,8,13H2,1H3,(H,28,29).
What are the key properties of 1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol has a molecular weight of 474.50 g/mol, XLogP of 5.36, 6 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]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol is sourced from PubChem (CID 53345443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).