2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole

C23H27F3N2OS — CID 42642403

IUPAC2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole
SMILESCOc1ccc(CSc2ccc3c(c2)nc(C(C)(C)C)n3CCCC(F)(F)F)cc1
InChIInChI=1S/C23H27F3N2OS/c1-22(2,3)21-27-19-14-18(30-15-16-6-8-17(29-4)9-7-16)10-11-20(19)28(21)13-5-12-23(24,25)26/h6-11,14H,5,12-13,15H2,1-4H3
InChIKeyWRVGSNLNWGBQGZ-UHFFFAOYSA-N
MW436.54 g/mol
LogP6.98
Rot. Bonds7

About 2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole

2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole (PubChem CID 42642403) has the molecular formula C23H27F3N2OS and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole
PubChem CID42642403
Molecular FormulaC23H27F3N2OS
Molecular Weight436.54 g/mol
Exact Mass436.18
IUPAC Name2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole
SMILESCOc1ccc(CSc2ccc3c(c2)nc(C(C)(C)C)n3CCCC(F)(F)F)cc1
InChIInChI=1S/C23H27F3N2OS/c1-22(2,3)21-27-19-14-18(30-15-16-6-8-17(29-4)9-7-16)10-11-20(19)28(21)13-5-12-23(24,25)26/h6-11,14H,5,12-13,15H2,1-4H3
InChIKeyWRVGSNLNWGBQGZ-UHFFFAOYSA-N
XLogP6.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole?
The IUPAC name of 2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole (CID 42642403) is 2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole is COc1ccc(CSc2ccc3c(c2)nc(C(C)(C)C)n3CCCC(F)(F)F)cc1.
What is the InChIKey of 2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole?
The InChIKey is WRVGSNLNWGBQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2OS/c1-22(2,3)21-27-19-14-18(30-15-16-6-8-17(29-4)9-7-16)10-11-20(19)28(21)13-5-12-23(24,25)26/h6-11,14H,5,12-13,15H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole?
2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole has a molecular weight of 436.54 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-(4,4,4-trifluorobutyl)benzimidazole is sourced from PubChem (CID 42642403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).