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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Related Compounds

6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole
CID 66648557
2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole
CID 69244977
6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-propoxyphenyl)benzimidazole
CID 69244842
4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide
CID 69243092
6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
CID 89343272
4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine
CID 24734018
1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole
CID 143210382
6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole
CID 89343110
3-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 10968150
N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine
CID 69242029
5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 115470091
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole
CID 143210390

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).