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

C26H18Cl3F4N5O6S — CID 87723556

IUPAC3-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
SMILESCS(=O)(=O)CCNc1cc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c(Cl)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H17Cl3FN5O4S.C2HF3O2/c1-38(34,35)5-4-30-20-10-17(19(27)12-31-20)24-33-32-21(37-24)8-14-2-3-18(26)23(22(14)28)36-16-7-13(11-29)6-15(25)9-16;3-2(4,5)1(6)7/h2-3,6-7,9-10,12H,4-5,8H2,1H3,(H,30,31);(H,6,7)
InChIKeyZARIJRNPIWUNFO-UHFFFAOYSA-N
MW710.88 g/mol
LogP6.58
Rot. Bonds9

About 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

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 (PubChem CID 87723556) has the molecular formula C26H18Cl3F4N5O6S and a molecular weight of 710.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID87723556
Molecular FormulaC26H18Cl3F4N5O6S
Molecular Weight710.88 g/mol
Exact Mass709.00
IUPAC Name3-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
SMILESCS(=O)(=O)CCNc1cc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c(Cl)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H17Cl3FN5O4S.C2HF3O2/c1-38(34,35)5-4-30-20-10-17(19(27)12-31-20)24-33-32-21(37-24)8-14-2-3-18(26)23(22(14)28)36-16-7-13(11-29)6-15(25)9-16;3-2(4,5)1(6)7/h2-3,6-7,9-10,12H,4-5,8H2,1H3,(H,30,31);(H,6,7)
InChIKeyZARIJRNPIWUNFO-UHFFFAOYSA-N
XLogP6.58
TPSA168.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25131391
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
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25151807
3-chloro-5-[6-chloro-3-[[5-(3,5-dichloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175553
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25129004
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-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
CID 25153226
methyl 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 25152000
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
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-3-[[5-(5-chloro-2-phenylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175576

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)CCNc1cc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c(Cl)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ZARIJRNPIWUNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3FN5O4S.C2HF3O2/c1-38(34,35)5-4-30-20-10-17(19(27)12-31-20)24-33-32-21(37-24)8-14-2-3-18(26)23(22(14)28)36-16-7-13(11-29)6-15(25)9-16;3-2(4,5)1(6)7/h2-3,6-7,9-10,12H,4-5,8H2,1H3,(H,30,31);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 710.88 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87723556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).