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

C32H34F6N6O7S2 — CID 71587692

IUPACbis(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);trihydrate
SMILESCc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1.Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1.O.O.O
InChIInChI=1S/2C16H14F3N3O2S.3H2O/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;;;/h2*2-7H,8-9H2,1H3,(H,21,22);3*1H2/t2*25-;;;/m11.../s1
InChIKeyXTQWZVSRVXCIGB-BBBDYAHLSA-N
MW792.78 g/mol
LogP4.56
Rot. Bonds10

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

bis(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);trihydrate (PubChem CID 71587692) has the molecular formula C32H34F6N6O7S2 and a molecular weight of 792.78 g/mol. Its IUPAC name is bis(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);trihydrate.

Molecular Properties

Compound Namebis(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);trihydrate
PubChem CID71587692
Molecular FormulaC32H34F6N6O7S2
Molecular Weight792.78 g/mol
Exact Mass792.18
IUPAC Namebis(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);trihydrate
SMILESCc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1.Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1.O.O.O
InChIInChI=1S/2C16H14F3N3O2S.3H2O/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;;;/h2*2-7H,8-9H2,1H3,(H,21,22);3*1H2/t2*25-;;;/m11.../s1
InChIKeyXTQWZVSRVXCIGB-BBBDYAHLSA-N
XLogP4.56
TPSA230.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500792.78
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);trihydrate?
The IUPAC name of bis(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);trihydrate (CID 71587692) is bis(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);trihydrate.
What is the SMILES notation for bis(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);trihydrate?
The canonical SMILES for bis(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);trihydrate is Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1.Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1.O.O.O.
What is the InChIKey of bis(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);trihydrate?
The InChIKey is XTQWZVSRVXCIGB-BBBDYAHLSA-N. The full InChI is InChI=1S/2C16H14F3N3O2S.3H2O/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;;;/h2*2-7H,8-9H2,1H3,(H,21,22);3*1H2/t2*25-;;;/m11.../s1.
What are the key properties of bis(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);trihydrate?
bis(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);trihydrate has a molecular weight of 792.78 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);trihydrate is sourced from PubChem (CID 71587692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).