6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole

C25H17F3N4O4S — CID 23145369

IUPAC6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2Oc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C25H17F3N4O4S/c1-37(33,34)23-10-9-17(14-30-23)36-22-13-20-19(31-24(32-20)18-4-2-3-11-29-18)12-21(22)35-16-7-5-15(6-8-16)25(26,27)28/h2-14H,1H3,(H,31,32)
InChIKeyKPAVPIHYYHMKDG-UHFFFAOYSA-N
MW526.50 g/mol
LogP6.03
Rot. Bonds6

About 6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole

6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole (PubChem CID 23145369) has the molecular formula C25H17F3N4O4S and a molecular weight of 526.50 g/mol. Its IUPAC name is 6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole
PubChem CID23145369
Molecular FormulaC25H17F3N4O4S
Molecular Weight526.50 g/mol
Exact Mass526.09
IUPAC Name6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2Oc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C25H17F3N4O4S/c1-37(33,34)23-10-9-17(14-30-23)36-22-13-20-19(31-24(32-20)18-4-2-3-11-29-18)12-21(22)35-16-7-5-15(6-8-16)25(26,27)28/h2-14H,1H3,(H,31,32)
InChIKeyKPAVPIHYYHMKDG-UHFFFAOYSA-N
XLogP6.03
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole?
The IUPAC name of 6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole (CID 23145369) is 6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole.
What is the SMILES notation for 6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole?
The canonical SMILES for 6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole is CS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2Oc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole?
The InChIKey is KPAVPIHYYHMKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O4S/c1-37(33,34)23-10-9-17(14-30-23)36-22-13-20-19(31-24(32-20)18-4-2-3-11-29-18)12-21(22)35-16-7-5-15(6-8-16)25(26,27)28/h2-14H,1H3,(H,31,32).
What are the key properties of 6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole?
6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole has a molecular weight of 526.50 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-5-[4-(trifluoromethyl)phenoxy]-1H-benzimidazole is sourced from PubChem (CID 23145369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).