2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole

C24H21F3N2S — CID 46310697

IUPAC2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole
SMILESCCCn1c(C(Sc2ccccc2)c2ccccc2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H21F3N2S/c1-2-15-29-21-14-13-18(24(25,26)27)16-20(21)28-23(29)22(17-9-5-3-6-10-17)30-19-11-7-4-8-12-19/h3-14,16,22H,2,15H2,1H3
InChIKeyISPUWEZSEVMXEU-UHFFFAOYSA-N
MW426.51 g/mol
LogP7.35
Rot. Bonds6

About 2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole

2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole (PubChem CID 46310697) has the molecular formula C24H21F3N2S and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole
PubChem CID46310697
Molecular FormulaC24H21F3N2S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole
SMILESCCCn1c(C(Sc2ccccc2)c2ccccc2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H21F3N2S/c1-2-15-29-21-14-13-18(24(25,26)27)16-20(21)28-23(29)22(17-9-5-3-6-10-17)30-19-11-7-4-8-12-19/h3-14,16,22H,2,15H2,1H3
InChIKeyISPUWEZSEVMXEU-UHFFFAOYSA-N
XLogP7.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole (CID 46310697) is 2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole is CCCn1c(C(Sc2ccccc2)c2ccccc2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole?
The InChIKey is ISPUWEZSEVMXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2S/c1-2-15-29-21-14-13-18(24(25,26)27)16-20(21)28-23(29)22(17-9-5-3-6-10-17)30-19-11-7-4-8-12-19/h3-14,16,22H,2,15H2,1H3.
What are the key properties of 2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole?
2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole has a molecular weight of 426.51 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 46310697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).