1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate

C25H22F3N3O4S — CID 10229633

IUPAC1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1C(C)OC(=O)c1ccccc1
InChIInChI=1S/C25H22F3N3O4S/c1-16-20(29-13-12-22(16)34-15-25(26,27)28)14-36(33)24-30-19-10-6-7-11-21(19)31(24)17(2)35-23(32)18-8-4-3-5-9-18/h3-13,17H,14-15H2,1-2H3
InChIKeyBSXJPAIDTIBUQG-UHFFFAOYSA-N
MW517.53 g/mol
LogP5.36
Rot. Bonds8

About 1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate

1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate (PubChem CID 10229633) has the molecular formula C25H22F3N3O4S and a molecular weight of 517.53 g/mol. Its IUPAC name is 1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate.

Molecular Properties

Compound Name1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate
PubChem CID10229633
Molecular FormulaC25H22F3N3O4S
Molecular Weight517.53 g/mol
Exact Mass517.13
IUPAC Name1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1C(C)OC(=O)c1ccccc1
InChIInChI=1S/C25H22F3N3O4S/c1-16-20(29-13-12-22(16)34-15-25(26,27)28)14-36(33)24-30-19-10-6-7-11-21(19)31(24)17(2)35-23(32)18-8-4-3-5-9-18/h3-13,17H,14-15H2,1-2H3
InChIKeyBSXJPAIDTIBUQG-UHFFFAOYSA-N
XLogP5.36
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate?
The IUPAC name of 1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate (CID 10229633) is 1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate.
What is the SMILES notation for 1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate?
The canonical SMILES for 1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate is Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1C(C)OC(=O)c1ccccc1.
What is the InChIKey of 1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate?
The InChIKey is BSXJPAIDTIBUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4S/c1-16-20(29-13-12-22(16)34-15-25(26,27)28)14-36(33)24-30-19-10-6-7-11-21(19)31(24)17(2)35-23(32)18-8-4-3-5-9-18/h3-13,17H,14-15H2,1-2H3.
What are the key properties of 1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate?
1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate has a molecular weight of 517.53 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate is sourced from PubChem (CID 10229633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).