2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole

C26H18F3N3O2S — CID 71731389

IUPAC2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESO=S(=O)(Cc1ccccn1)c1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1
InChIInChI=1S/C26H18F3N3O2S/c27-26(28,29)20-10-13-23-24(15-20)32-25(31-23)19-6-4-17(5-7-19)18-8-11-22(12-9-18)35(33,34)16-21-3-1-2-14-30-21/h1-15H,16H2,(H,31,32)
InChIKeyXTLNEHGEMLCJMH-UHFFFAOYSA-N
MW493.51 g/mol
LogP6.28
Rot. Bonds5

About 2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole

2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 71731389) has the molecular formula C26H18F3N3O2S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID71731389
Molecular FormulaC26H18F3N3O2S
Molecular Weight493.51 g/mol
Exact Mass493.11
IUPAC Name2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESO=S(=O)(Cc1ccccn1)c1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1
InChIInChI=1S/C26H18F3N3O2S/c27-26(28,29)20-10-13-23-24(15-20)32-25(31-23)19-6-4-17(5-7-19)18-8-11-22(12-9-18)35(33,34)16-21-3-1-2-14-30-21/h1-15H,16H2,(H,31,32)
InChIKeyXTLNEHGEMLCJMH-UHFFFAOYSA-N
XLogP6.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole (CID 71731389) is 2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole is O=S(=O)(Cc1ccccn1)c1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is XTLNEHGEMLCJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O2S/c27-26(28,29)20-10-13-23-24(15-20)32-25(31-23)19-6-4-17(5-7-19)18-8-11-22(12-9-18)35(33,34)16-21-3-1-2-14-30-21/h1-15H,16H2,(H,31,32).
What are the key properties of 2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 493.51 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(pyridin-2-ylmethylsulfonyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 71731389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).