1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole)

C39H34F6N8O4S2 — CID 141247587

IUPAC1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole)
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.c1ccc2[nH]cnc2c1
InChIInChI=1S/2C16H14F3N3O2S.C7H6N2/c2*1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15;1-2-4-7-6(3-1)8-5-9-7/h2*2-7H,8-9H2,1H3,(H,21,22);1-5H,(H,8,9)
InChIKeyIAMFOXLHLGPRFU-UHFFFAOYSA-N
MW856.88 g/mol
LogP8.59
Rot. Bonds10

About 1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole)

1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole) (PubChem CID 141247587) has the molecular formula C39H34F6N8O4S2 and a molecular weight of 856.88 g/mol. Its IUPAC name is 1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole).

Molecular Properties

Compound Name1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole)
PubChem CID141247587
Molecular FormulaC39H34F6N8O4S2
Molecular Weight856.88 g/mol
Exact Mass856.20
IUPAC Name1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole)
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.c1ccc2[nH]cnc2c1
InChIInChI=1S/2C16H14F3N3O2S.C7H6N2/c2*1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15;1-2-4-7-6(3-1)8-5-9-7/h2*2-7H,8-9H2,1H3,(H,21,22);1-5H,(H,8,9)
InChIKeyIAMFOXLHLGPRFU-UHFFFAOYSA-N
XLogP8.59
TPSA164.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.88
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Rabeprazole
CID 5029
Lansoprazole
CID 3883
Dexlansoprazole
CID 9578005
Lansoprazole sulfide
CID 1094080
Ilaprazole
CID 214351
Rabeprazole-thioether
CID 9949996
Lansoprazole Sulfone
CID 10385385
(+)-Rabeprazole
CID 9906855
2-[[(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole
CID 9948797
Rabeprazole Sulfone
CID 11740183
[11C]-N-Methyl Lansoprazole
CID 71459376
5-(2,2,2-Trifluoroethoxy)-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 15163494

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole)?
The IUPAC name of 1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole) (CID 141247587) is 1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole).
What is the SMILES notation for 1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole)?
The canonical SMILES for 1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole) is Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.c1ccc2[nH]cnc2c1.
What is the InChIKey of 1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole)?
The InChIKey is IAMFOXLHLGPRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14F3N3O2S.C7H6N2/c2*1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15;1-2-4-7-6(3-1)8-5-9-7/h2*2-7H,8-9H2,1H3,(H,21,22);1-5H,(H,8,9).
What are the key properties of 1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole)?
1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole) has a molecular weight of 856.88 g/mol, XLogP of 8.59, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole) is sourced from PubChem (CID 141247587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).