3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile

C22H12Cl3FN4O2S — CID 69175705

IUPAC3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
SMILESCSc1cc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c(Cl)cn1
InChIInChI=1S/C22H12Cl3FN4O2S/c1-33-19-8-15(17(25)10-28-19)22-30-29-18(32-22)6-12-2-3-16(24)21(20(12)26)31-14-5-11(9-27)4-13(23)7-14/h2-5,7-8,10H,6H2,1H3
InChIKeyQBVXPXUWMSYHCF-UHFFFAOYSA-N
MW521.79 g/mol
LogP7.21
Rot. Bonds6

About 3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile

3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (PubChem CID 69175705) has the molecular formula C22H12Cl3FN4O2S and a molecular weight of 521.79 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
PubChem CID69175705
Molecular FormulaC22H12Cl3FN4O2S
Molecular Weight521.79 g/mol
Exact Mass519.97
IUPAC Name3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
SMILESCSc1cc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c(Cl)cn1
InChIInChI=1S/C22H12Cl3FN4O2S/c1-33-19-8-15(17(25)10-28-19)22-30-29-18(32-22)6-12-2-3-16(24)21(20(12)26)31-14-5-11(9-27)4-13(23)7-14/h2-5,7-8,10H,6H2,1H3
InChIKeyQBVXPXUWMSYHCF-UHFFFAOYSA-N
XLogP7.21
TPSA84.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile with MolForge

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Related Compounds

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3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
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3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
CID 25153226
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
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3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 69175214
3-chloro-5-[6-chloro-3-[[5-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 87723774
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-methyl-1,6-naphthyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25130742
3-chloro-5-[6-chloro-2-fluoro-3-[[5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 87723641
3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-phenylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175576
3-chloro-5-[6-chloro-3-[[5-[5-chloro-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile;2,2,2-trifluoroacetic acid
CID 87723556
CID 89219624
CID 89219624
3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 163591325

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (CID 69175705) is 3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is CSc1cc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c(Cl)cn1.
What is the InChIKey of 3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?
The InChIKey is QBVXPXUWMSYHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl3FN4O2S/c1-33-19-8-15(17(25)10-28-19)22-30-29-18(32-22)6-12-2-3-16(24)21(20(12)26)31-14-5-11(9-27)4-13(23)7-14/h2-5,7-8,10H,6H2,1H3.
What are the key properties of 3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?
3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile has a molecular weight of 521.79 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is sourced from PubChem (CID 69175705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).