3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile

C21H11Cl2FN4O2 — CID 25129003

IUPAC3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccnc4)o3)c2F)c1
InChIInChI=1S/C21H11Cl2FN4O2/c22-15-6-12(10-25)7-16(9-15)29-20-17(23)4-3-13(19(20)24)8-18-27-28-21(30-18)14-2-1-5-26-11-14/h1-7,9,11H,8H2
InChIKeyIUPOREMQAVUMHX-UHFFFAOYSA-N
MW441.25 g/mol
LogP5.83
Rot. Bonds5

About 3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile

3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile (PubChem CID 25129003) has the molecular formula C21H11Cl2FN4O2 and a molecular weight of 441.25 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile
PubChem CID25129003
Molecular FormulaC21H11Cl2FN4O2
Molecular Weight441.25 g/mol
Exact Mass440.02
IUPAC Name3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccnc4)o3)c2F)c1
InChIInChI=1S/C21H11Cl2FN4O2/c22-15-6-12(10-25)7-16(9-15)29-20-17(23)4-3-13(19(20)24)8-18-27-28-21(30-18)14-2-1-5-26-11-14/h1-7,9,11H,8H2
InChIKeyIUPOREMQAVUMHX-UHFFFAOYSA-N
XLogP5.83
TPSA84.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.25
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Chlorophenoxy)-5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)pyridine
CID 2727151
5-[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-phenoxy-4-(trifluoromethyl)pyridine
CID 2727149
[3-[[4-Chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl pyridine-3-carboxylate;hydrochloride
CID 49797496
2-(6-Chloro-3-pyridinyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole
CID 45277100
N-({4-chloro-3-[(3-chloro-5-cyanophenyl)oxy]-2-fluorophenyl}methyl)-6-(methyloxy)-3-pyridinecarboxamide
CID 59451459
N-({4-Chloro-3-[(3-chloro-5-cyanophenyl)oxy]-2-fluorophenyl}methyl)-3-pyridinecarboxamide
CID 59451496
2-[6-(4-Chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 2727150
2-[6-(4-Chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole
CID 2727174
3-Chloro-5-[6-chloro-2-fluoro-3-[[5-(3-methyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25110641
3-Chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile
CID 25129002
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-3-[[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 25129358

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile (CID 25129003) is 3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccnc4)o3)c2F)c1.
What is the InChIKey of 3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile?
The InChIKey is IUPOREMQAVUMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2FN4O2/c22-15-6-12(10-25)7-16(9-15)29-20-17(23)4-3-13(19(20)24)8-18-27-28-21(30-18)14-2-1-5-26-11-14/h1-7,9,11H,8H2.
What are the key properties of 3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile?
3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile has a molecular weight of 441.25 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-chloro-2-fluoro-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]phenoxy]benzonitrile is sourced from PubChem (CID 25129003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).