6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole

C20H14ClF3N4OS — CID 69242388

IUPAC6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole
SMILESCOc1ccc(-n2c(SCc3ccc(C(F)(F)F)nc3)nc3ccc(Cl)cc32)cn1
InChIInChI=1S/C20H14ClF3N4OS/c1-29-18-7-4-14(10-26-18)28-16-8-13(21)3-5-15(16)27-19(28)30-11-12-2-6-17(25-9-12)20(22,23)24/h2-10H,11H2,1H3
InChIKeyOSAPNKHBUSPZPI-UHFFFAOYSA-N
MW450.87 g/mol
LogP5.79
Rot. Bonds5

About 6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole

6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole (PubChem CID 69242388) has the molecular formula C20H14ClF3N4OS and a molecular weight of 450.87 g/mol. Its IUPAC name is 6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole.

Molecular Properties

Compound Name6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole
PubChem CID69242388
Molecular FormulaC20H14ClF3N4OS
Molecular Weight450.87 g/mol
Exact Mass450.05
IUPAC Name6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole
SMILESCOc1ccc(-n2c(SCc3ccc(C(F)(F)F)nc3)nc3ccc(Cl)cc32)cn1
InChIInChI=1S/C20H14ClF3N4OS/c1-29-18-7-4-14(10-26-18)28-16-8-13(21)3-5-15(16)27-19(28)30-11-12-2-6-17(25-9-12)20(22,23)24/h2-10H,11H2,1H3
InChIKeyOSAPNKHBUSPZPI-UHFFFAOYSA-N
XLogP5.79
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.87
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole?
The IUPAC name of 6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole (CID 69242388) is 6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole.
What is the SMILES notation for 6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole?
The canonical SMILES for 6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole is COc1ccc(-n2c(SCc3ccc(C(F)(F)F)nc3)nc3ccc(Cl)cc32)cn1.
What is the InChIKey of 6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole?
The InChIKey is OSAPNKHBUSPZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4OS/c1-29-18-7-4-14(10-26-18)28-16-8-13(21)3-5-15(16)27-19(28)30-11-12-2-6-17(25-9-12)20(22,23)24/h2-10H,11H2,1H3.
What are the key properties of 6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole?
6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole has a molecular weight of 450.87 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole is sourced from PubChem (CID 69242388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).