1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole

C19H20F3N3O2S — CID 67621672

IUPAC1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole
SMILESCCOCCOc1ccnc(-n2c(SC)nc3cc(C(F)(F)F)ccc32)c1C
InChIInChI=1S/C19H20F3N3O2S/c1-4-26-9-10-27-16-7-8-23-17(12(16)2)25-15-6-5-13(19(20,21)22)11-14(15)24-18(25)28-3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyBXAKHSVJUYZNHN-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.88
Rot. Bonds7

About 1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole

1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole (PubChem CID 67621672) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole
PubChem CID67621672
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole
SMILESCCOCCOc1ccnc(-n2c(SC)nc3cc(C(F)(F)F)ccc32)c1C
InChIInChI=1S/C19H20F3N3O2S/c1-4-26-9-10-27-16-7-8-23-17(12(16)2)25-15-6-5-13(19(20,21)22)11-14(15)24-18(25)28-3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyBXAKHSVJUYZNHN-UHFFFAOYSA-N
XLogP4.88
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole (CID 67621672) is 1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole is CCOCCOc1ccnc(-n2c(SC)nc3cc(C(F)(F)F)ccc32)c1C.
What is the InChIKey of 1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole?
The InChIKey is BXAKHSVJUYZNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-4-26-9-10-27-16-7-8-23-17(12(16)2)25-15-6-5-13(19(20,21)22)11-14(15)24-18(25)28-3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole?
1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole has a molecular weight of 411.45 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxyethoxy)-3-methyl-2-pyridinyl]-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 67621672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).