2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole

C40H28F8N8O4S2 — CID 161376764

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
SMILESCOc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(S(C)(=O)=O)n1.COc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(SC)n1
InChIInChI=1S/C20H14F4N4O3S.C20H14F4N4OS/c1-31-12-4-6-16-15(10-12)26-18(11-3-5-14(21)13(9-11)20(22,23)24)28(16)17-7-8-25-19(27-17)32(2,29)30;1-29-12-4-6-16-15(10-12)26-18(28(16)17-7-8-25-19(27-17)30-2)11-3-5-14(21)13(9-11)20(22,23)24/h3-10H,1-2H3;3-10H,1-2H3
InChIKeyVREIMFGBUJXKPP-UHFFFAOYSA-N
MW900.83 g/mol
LogP9.42
Rot. Bonds8

About 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole

2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole (PubChem CID 161376764) has the molecular formula C40H28F8N8O4S2 and a molecular weight of 900.83 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
PubChem CID161376764
Molecular FormulaC40H28F8N8O4S2
Molecular Weight900.83 g/mol
Exact Mass900.15
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
SMILESCOc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(S(C)(=O)=O)n1.COc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(SC)n1
InChIInChI=1S/C20H14F4N4O3S.C20H14F4N4OS/c1-31-12-4-6-16-15(10-12)26-18(11-3-5-14(21)13(9-11)20(22,23)24)28(16)17-7-8-25-19(27-17)32(2,29)30;1-29-12-4-6-16-15(10-12)26-18(28(16)17-7-8-25-19(27-17)30-2)11-3-5-14(21)13(9-11)20(22,23)24/h3-10H,1-2H3;3-10H,1-2H3
InChIKeyVREIMFGBUJXKPP-UHFFFAOYSA-N
XLogP9.42
TPSA139.80 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.83
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole with MolForge

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Related Compounds

Omeprazole Magnesium
CID 130564
Esomeprazole Magnesium
CID 9568613
Esomeprazole Strontium
CID 16048656
Esomeprazole magnesium dihydrate
CID 17747012
Esomeprazole magnesium trihydrate
CID 21121303
Magnesium omeprazole
CID 5311083
US11834453, Example 2
CID 162428954
(s)-Omeprazole magnesium trihydrate
CID 130565
5-Methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 133053838
Esomeprazole Strontium Anhydrous
CID 11954521
Magnesium;5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide;hydrate
CID 18183616
(S)-Omeprazole magnesium;(-)-Omeprazole magnesium
CID 91886157

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole (CID 161376764) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole is COc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(S(C)(=O)=O)n1.COc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(SC)n1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole?
The InChIKey is VREIMFGBUJXKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O3S.C20H14F4N4OS/c1-31-12-4-6-16-15(10-12)26-18(11-3-5-14(21)13(9-11)20(22,23)24)28(16)17-7-8-25-19(27-17)32(2,29)30;1-29-12-4-6-16-15(10-12)26-18(28(16)17-7-8-25-19(27-17)30-2)11-3-5-14(21)13(9-11)20(22,23)24/h3-10H,1-2H3;3-10H,1-2H3.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole?
2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole has a molecular weight of 900.83 g/mol, XLogP of 9.42, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole is sourced from PubChem (CID 161376764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).