2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole

C17H11F8N3S — CID 162572356

IUPAC2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
SMILESCCSc1cc(C(F)(F)F)cnc1-c1nc2ccc(C(F)(F)C(F)(F)F)cc2[nH]1
InChIInChI=1S/C17H11F8N3S/c1-2-29-12-6-9(16(20,21)22)7-26-13(12)14-27-10-4-3-8(5-11(10)28-14)15(18,19)17(23,24)25/h3-7H,2H2,1H3,(H,27,28)
InChIKeyOTKWMOVGCYUFBH-UHFFFAOYSA-N
MW441.35 g/mol
LogP6.41
Rot. Bonds4

About 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole

2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole (PubChem CID 162572356) has the molecular formula C17H11F8N3S and a molecular weight of 441.35 g/mol. Its IUPAC name is 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
PubChem CID162572356
Molecular FormulaC17H11F8N3S
Molecular Weight441.35 g/mol
Exact Mass441.05
IUPAC Name2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
SMILESCCSc1cc(C(F)(F)F)cnc1-c1nc2ccc(C(F)(F)C(F)(F)F)cc2[nH]1
InChIInChI=1S/C17H11F8N3S/c1-2-29-12-6-9(16(20,21)22)7-26-13(12)14-27-10-4-3-8(5-11(10)28-14)15(18,19)17(23,24)25/h3-7H,2H2,1H3,(H,27,28)
InChIKeyOTKWMOVGCYUFBH-UHFFFAOYSA-N
XLogP6.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethylsulfanyl-6-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]pyridin-3-amine
CID 138577938
6-ethyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 114909124
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol
CID 162612422
3-ethyl-2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134524965
2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
CID 167506726
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 71299224
6-bromo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 114909112
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 90275803
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-[1,3]thiazolo[5,4-b]pyridine
CID 90275810
2-(3,5-dimethylphenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455089
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one
CID 145063627
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5,5,7,7-tetrafluoro-3H-furo[3,4-f]benzimidazole
CID 167082759

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
The IUPAC name of 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole (CID 162572356) is 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
The canonical SMILES for 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole is CCSc1cc(C(F)(F)F)cnc1-c1nc2ccc(C(F)(F)C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
The InChIKey is OTKWMOVGCYUFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F8N3S/c1-2-29-12-6-9(16(20,21)22)7-26-13(12)14-27-10-4-3-8(5-11(10)28-14)15(18,19)17(23,24)25/h3-7H,2H2,1H3,(H,27,28).
What are the key properties of 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole has a molecular weight of 441.35 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole is sourced from PubChem (CID 162572356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).